Showing NP-Card for Enterolysin A (NP0004598)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:02:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004598 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Enterolysin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-methylbutanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Enterolysin A is found in Enterococcus faecalis. Enterolysin A was first documented in 2003 (PMID: 12732574). Based on a literature review very few articles have been published on (2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-methylbutanoic acid (PMID: 33990913) (PMID: 33502422) (PMID: 32899506) (PMID: 31947593) (PMID: 23639072) (PMID: 23279366). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004598 (Enterolysin A)
Mrv1652307012117533D
249248 0 0 0 0 999 V2000
4.8811 4.7752 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 4.3299 3.1641 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8365 3.3624 2.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4619 2.0703 2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 3.9050 1.6444 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5124 4.4081 0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 3.5881 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 2.4517 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 3.8663 -2.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2340 5.1097 -2.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7753 5.3327 -3.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 2.7815 -2.9410 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.5172 -4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 3.2853 -4.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 1.2785 -4.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.6516 -1.1361 -5.3418 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.8213 -4.5000 6.7558 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8171 -5.2542 5.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -6.2852 5.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1354 -4.7562 5.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1212 -5.4452 5.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2387 -5.9327 5.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1587 -5.7097 7.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3409 -6.5992 5.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7504 -4.5159 4.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7305 -3.9429 3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5812 -3.4269 4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3669 -4.2223 8.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4543 -3.2367 8.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7930 -5.3691 8.9415 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.3607 3.8254 4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 5.1850 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 3.0704 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6104 1.3504 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0521 6.2780 -4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 2.0587 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 0.9293 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9259 0.5516 -4.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0004598 (Enterolysin A)
RDKit 3D
249248 0 0 0 0 0 0 0 0999 V2000
4.8811 4.7752 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 4.3299 3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7688 -0.8385 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 -0.6186 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 -2.0755 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2753 -5.9464 7.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 -3.4828 6.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4146 -3.9129 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6862 -6.2928 4.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3557 -7.0110 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4462 -5.1588 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2658 -3.0246 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2444 -3.7543 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9552 -4.7106 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5771 -3.3462 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7008 -3.5776 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0740 -2.4482 4.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3078 -3.6009 7.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -2.6906 8.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 -2.4720 9.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 -3.7378 9.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6903 -5.8402 8.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1994 -4.9602 9.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 -5.9625 9.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 -7.1756 8.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
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3118 1 1
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20139 1 0
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112248 1 0
112249 1 0
M END
3D SDF for NP0004598 (Enterolysin A)
Mrv1652307012117533D
249248 0 0 0 0 999 V2000
4.8811 4.7752 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 4.3299 3.1641 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8365 3.3624 2.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4619 2.0703 2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 3.9050 1.6444 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5124 4.4081 0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 3.5881 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 2.4517 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 3.8663 -2.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2340 5.1097 -2.6340 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7753 5.3327 -3.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 2.7815 -2.9410 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.5172 -4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 3.2853 -4.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 1.2785 -4.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8897 0.1814 -4.6697 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6516 -1.1361 -5.3418 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7191 -2.1485 -4.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -1.0412 -6.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 1.4943 -6.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 1.0800 -6.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 0.5539 -5.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 1.1635 -8.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0730 2.5379 -8.1696 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5095 2.9751 -9.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1653 4.3537 -9.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 3.3348 -10.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 0.0716 -8.2120 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -0.3517 -8.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 0.2724 -9.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4366 -1.6171 -2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 0.6176 -2.6240 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4645 1.9015 -3.0709 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9673 1.8653 -3.1668 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3891 3.1826 -3.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8943 3.5645 -5.0085 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3696 4.8084 -5.4757 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.7564 0.3786 -1.2349 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 0.1914 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 0.2197 -0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 -0.0380 1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8602 0.3087 1.2854 N 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1201 -2.2133 -10.7481 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7813 -3.1621 -11.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 4.9083 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 6.0561 2.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 4.5733 2.7015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 5.4940 3.3786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6983 6.3736 2.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6537 7.4411 2.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1739 8.4348 3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 7.1016 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 4.7007 3.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4400 3.5065 3.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 5.0922 4.7552 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4213 4.1283 5.0344 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9290 2.8799 5.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 1.9812 5.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 2.6826 6.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0072 1.5324 6.6762 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0471 0.3349 5.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 0.1338 5.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0879 -1.1681 3.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2046 -2.1400 2.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0248 -2.8266 1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 -1.3557 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0640 -2.6913 5.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3142 -2.4201 6.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3069 -3.9728 5.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 -4.8769 5.9414 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9311 -6.2769 5.5059 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3753 -6.7358 5.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4782 -4.3772 6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 -3.2917 5.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 -5.0534 6.7069 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8213 -4.5000 6.7558 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8171 -5.2542 5.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4428 -6.2852 5.2944 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1354 -4.7562 5.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1212 -5.4452 5.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2387 -5.9327 5.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1587 -5.7097 7.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3409 -6.5992 5.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7504 -4.5159 4.0330 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7305 -3.9429 3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5812 -3.4269 4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3669 -4.2223 8.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4543 -3.2367 8.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7930 -5.3691 8.9415 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7706 -6.3821 9.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3571 1.2275 8.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7904 0.9632 8.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 -0.0252 8.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9016 4.7061 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7707 5.8653 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9323 4.1839 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3607 3.8254 4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 5.1850 3.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2010 3.0704 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 1.6820 2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 2.2074 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 1.3504 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2276 3.0027 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9880 5.3088 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 4.1031 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4539 5.9510 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 4.8399 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 6.2780 -4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0023 2.0587 -2.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 0.9293 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -0.0068 -3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9259 0.5516 -4.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 -1.5621 -5.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 -3.1327 -5.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 -1.9071 -5.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 -2.1827 -3.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8304 -1.1963 -7.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4198 -1.9266 -7.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4800 1.1684 -9.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9546 -4.3438 -9.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2444 -2.2294 -10.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 -1.2056 -11.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4816 -4.0443 -11.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 -3.5174 -11.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -2.6660 -12.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 3.6189 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7525 6.1436 4.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1665 5.6775 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7682 6.7537 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 8.1118 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 8.7876 3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 8.0443 4.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8271 9.3250 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5078 7.3884 3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2969 6.0591 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7523 7.7185 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3672 6.0200 5.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 4.5522 5.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8733 3.8052 4.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9793 3.5536 5.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 1.7869 6.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 -0.3036 6.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8029 -2.0296 4.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -0.3249 3.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8818 -0.6823 3.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 -2.9028 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2622 -2.3468 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8989 -2.7795 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7743 -3.8951 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7688 -0.8385 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1700 -0.6186 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 -2.0755 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0541 -4.3606 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 -4.7501 7.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3050 -6.4309 4.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -6.9269 6.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4018 -7.7463 5.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2753 -5.9464 7.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 -3.4828 6.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4146 -3.9129 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6862 -6.2928 4.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3557 -7.0110 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4462 -5.1588 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2658 -3.0246 3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2444 -3.7543 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9552 -4.7106 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5771 -3.3462 4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7008 -3.5776 5.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0740 -2.4482 4.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3078 -3.6009 7.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8490 -2.6906 8.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 -2.4720 9.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 -3.7378 9.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6903 -5.8402 8.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1994 -4.9602 9.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7623 -5.9625 9.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7241 -7.1756 8.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 -6.9266 10.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9727 2.0491 8.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2507 0.1962 7.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8491 0.5180 9.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 1.9090 8.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 0.1617 8.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 -0.3791 9.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 -0.8589 7.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
43 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
31 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
5 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
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83 85 1 0 0 0 0
81 86 1 0 0 0 0
86 87 2 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
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90 91 1 0 0 0 0
89 92 1 0 0 0 0
92 93 2 0 0 0 0
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99100 1 0 0 0 0
100101 2 0 0 0 0
100102 1 0 0 0 0
99103 1 0 0 0 0
103104 1 0 0 0 0
103105 1 0 0 0 0
95106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
77110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
1113 1 0 0 0 0
1114 1 0 0 0 0
1115 1 0 0 0 0
2116 1 0 0 0 0
2117 1 0 0 0 0
3118 1 1 0 0 0
4119 1 0 0 0 0
4120 1 0 0 0 0
4121 1 0 0 0 0
5122 1 6 0 0 0
6123 1 0 0 0 0
9124 1 1 0 0 0
10125 1 0 0 0 0
10126 1 0 0 0 0
11127 1 0 0 0 0
12128 1 0 0 0 0
15129 1 1 0 0 0
16130 1 0 0 0 0
16131 1 0 0 0 0
17132 1 6 0 0 0
18133 1 0 0 0 0
18134 1 0 0 0 0
18135 1 0 0 0 0
19136 1 0 0 0 0
19137 1 0 0 0 0
19138 1 0 0 0 0
20139 1 0 0 0 0
23140 1 6 0 0 0
24141 1 0 0 0 0
24142 1 0 0 0 0
25143 1 6 0 0 0
26144 1 0 0 0 0
26145 1 0 0 0 0
26146 1 0 0 0 0
27147 1 0 0 0 0
27148 1 0 0 0 0
27149 1 0 0 0 0
28150 1 0 0 0 0
31151 1 1 0 0 0
32152 1 0 0 0 0
35153 1 1 0 0 0
36154 1 0 0 0 0
36155 1 0 0 0 0
38156 1 0 0 0 0
38157 1 0 0 0 0
40158 1 0 0 0 0
43159 1 1 0 0 0
44160 1 0 0 0 0
44161 1 0 0 0 0
45162 1 0 0 0 0
45163 1 0 0 0 0
46164 1 0 0 0 0
46165 1 0 0 0 0
47166 1 0 0 0 0
47167 1 0 0 0 0
48168 1 0 0 0 0
48169 1 0 0 0 0
49170 1 0 0 0 0
52171 1 1 0 0 0
53172 1 0 0 0 0
53173 1 0 0 0 0
54174 1 0 0 0 0
54175 1 0 0 0 0
55176 1 0 0 0 0
55177 1 0 0 0 0
57178 1 0 0 0 0
57179 1 0 0 0 0
57180 1 0 0 0 0
58181 1 6 0 0 0
59182 1 0 0 0 0
59183 1 0 0 0 0
59184 1 0 0 0 0
60185 1 0 0 0 0
60186 1 0 0 0 0
61187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
64190 1 0 0 0 0
65191 1 1 0 0 0
66192 1 0 0 0 0
66193 1 0 0 0 0
67194 1 6 0 0 0
68195 1 0 0 0 0
68196 1 0 0 0 0
68197 1 0 0 0 0
69198 1 0 0 0 0
69199 1 0 0 0 0
69200 1 0 0 0 0
72201 1 0 0 0 0
73202 1 0 0 0 0
73203 1 0 0 0 0
76204 1 0 0 0 0
77205 1 1 0 0 0
80206 1 0 0 0 0
81207 1 6 0 0 0
82208 1 0 0 0 0
82209 1 0 0 0 0
83210 1 1 0 0 0
84211 1 0 0 0 0
84212 1 0 0 0 0
84213 1 0 0 0 0
85214 1 0 0 0 0
85215 1 0 0 0 0
85216 1 0 0 0 0
88217 1 0 0 0 0
89218 1 1 0 0 0
90219 1 0 0 0 0
90220 1 0 0 0 0
91221 1 0 0 0 0
94222 1 0 0 0 0
95223 1 6 0 0 0
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99225 1 6 0 0 0
102226 1 0 0 0 0
103227 1 6 0 0 0
104228 1 0 0 0 0
104229 1 0 0 0 0
104230 1 0 0 0 0
105231 1 0 0 0 0
105232 1 0 0 0 0
105233 1 0 0 0 0
106234 1 6 0 0 0
107235 1 0 0 0 0
107236 1 0 0 0 0
107237 1 0 0 0 0
108238 1 0 0 0 0
108239 1 0 0 0 0
109240 1 0 0 0 0
109241 1 0 0 0 0
109242 1 0 0 0 0
110243 1 1 0 0 0
111244 1 0 0 0 0
111245 1 0 0 0 0
111246 1 0 0 0 0
112247 1 0 0 0 0
112248 1 0 0 0 0
112249 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004598
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C75H137N17O19S/c1-20-43(16)59(90-68(103)52(33-55(78)95)82-64(99)47(25-23-24-27-76)80-62(97)46(77)26-28-112-19)73(108)85-50(31-39(8)9)65(100)81-49(30-38(6)7)66(101)86-53(35-93)69(104)91-60(44(17)21-2)72(107)83-48(29-37(4)5)63(98)79-34-56(96)88-57(41(12)13)71(106)84-51(32-40(10)11)67(102)87-54(36-94)70(105)92-61(45(18)22-3)74(109)89-58(42(14)15)75(110)111/h37-54,57-61,93-94H,20-36,76-77H2,1-19H3,(H2,78,95)(H,79,98)(H,80,97)(H,81,100)(H,82,99)(H,83,107)(H,84,106)(H,85,108)(H,86,101)(H,87,102)(H,88,96)(H,89,109)(H,90,103)(H,91,104)(H,92,105)(H,110,111)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-,61-/m0/s1
> <INCHI_KEY>
BVAJGKKEPGGEID-GPPRCLEMSA-N
> <FORMULA>
C75H137N17O19S
> <MOLECULAR_WEIGHT>
1613.08
> <EXACT_MASS>
1611.999736433
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
249
> <JCHEM_AVERAGE_POLARIZABILITY>
175.68952095980984
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-methylbutanoic acid
> <JCHEM_LOGP>
-3.2321968058298216
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.645293691625463
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.583100240641916
> <JCHEM_PKA_STRONGEST_BASIC>
10.190986818721306
> <JCHEM_POLAR_SURFACE_AREA>
580.2899999999998
> <JCHEM_REFRACTIVITY>
416.9883
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004598 (Enterolysin A)
RDKit 3D
249248 0 0 0 0 0 0 0 0999 V2000
4.8811 4.7752 2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8421 4.3299 3.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8365 3.3624 2.6560 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4619 2.0703 2.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8567 3.9050 1.6444 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5124 4.4081 0.4418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 3.5881 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 2.4517 -0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 3.8663 -2.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2340 5.1097 -2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7753 5.3327 -3.8684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 2.7815 -2.9410 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 2.5172 -4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 3.2853 -4.7199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 1.2785 -4.9565 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8897 0.1814 -4.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6516 -1.1361 -5.3418 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7191 -2.1485 -4.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -1.0412 -6.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 1.4943 -6.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3420 1.0800 -6.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 0.5539 -5.9392 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7790 1.1635 -8.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0730 2.5379 -8.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5095 2.9751 -9.4454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1653 4.3537 -9.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 3.3348 -10.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 0.0716 -8.2120 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -0.3517 -8.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2519 0.2724 -9.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 -1.8036 -8.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1525 -1.8206 -7.8220 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4481 -1.4771 -6.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4887 -1.1213 -5.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 -1.5105 -5.8417 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9189 -1.7896 -6.7507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 -0.8397 -7.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2161 -1.0976 -8.7335 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4364 0.1887 -8.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -0.4404 -4.8899 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -0.5427 -3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4366 -1.6171 -2.9908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0738 0.6176 -2.6240 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4645 1.9015 -3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 1.8653 -3.1668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3891 3.1826 -3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8943 3.5645 -5.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3696 4.8084 -5.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7564 0.3786 -1.2349 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6790 0.1914 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9037 0.2197 -0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2631 -0.0380 1.1779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8602 0.3087 1.2854 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1084 0.5735 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5205 0.0942 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5659 -1.7208 2.4759 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.9570 -2.1766 4.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 -2.6842 -9.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8832 -4.1261 -9.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -2.2133 -10.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7813 -3.1621 -11.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0019 4.9083 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 6.0561 2.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 4.5733 2.7015 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2474 5.4940 3.3786 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6983 6.3736 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004598 (Enterolysin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 4.881 4.775 2.191 0.00 0.00 C+0 HETATM 2 C UNK 0 3.842 4.330 3.164 0.00 0.00 C+0 HETATM 3 C UNK 0 2.837 3.362 2.656 0.00 0.00 C+0 HETATM 4 C UNK 0 3.462 2.070 2.168 0.00 0.00 C+0 HETATM 5 C UNK 0 1.857 3.905 1.644 0.00 0.00 C+0 HETATM 6 N UNK 0 2.512 4.408 0.442 0.00 0.00 N+0 HETATM 7 C UNK 0 2.443 3.588 -0.719 0.00 0.00 C+0 HETATM 8 O UNK 0 1.833 2.452 -0.584 0.00 0.00 O+0 HETATM 9 C UNK 0 2.966 3.866 -2.041 0.00 0.00 C+0 HETATM 10 C UNK 0 2.234 5.110 -2.634 0.00 0.00 C+0 HETATM 11 O UNK 0 2.775 5.333 -3.868 0.00 0.00 O+0 HETATM 12 N UNK 0 2.725 2.781 -2.941 0.00 0.00 N+0 HETATM 13 C UNK 0 3.293 2.517 -4.195 0.00 0.00 C+0 HETATM 14 O UNK 0 4.121 3.285 -4.720 0.00 0.00 O+0 HETATM 15 C UNK 0 2.912 1.278 -4.957 0.00 0.00 C+0 HETATM 16 C UNK 0 3.890 0.181 -4.670 0.00 0.00 C+0 HETATM 17 C UNK 0 3.652 -1.136 -5.342 0.00 0.00 C+0 HETATM 18 C UNK 0 4.719 -2.148 -4.892 0.00 0.00 C+0 HETATM 19 C UNK 0 3.795 -1.041 -6.836 0.00 0.00 C+0 HETATM 20 N UNK 0 2.616 1.494 -6.345 0.00 0.00 N+0 HETATM 21 C UNK 0 1.342 1.080 -6.803 0.00 0.00 C+0 HETATM 22 O UNK 0 0.544 0.554 -5.939 0.00 0.00 O+0 HETATM 23 C UNK 0 0.779 1.163 -8.186 0.00 0.00 C+0 HETATM 24 C UNK 0 0.073 2.538 -8.170 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.509 2.975 -9.445 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.165 4.354 -9.164 0.00 0.00 C+0 HETATM 27 C UNK 0 0.613 3.335 -10.448 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.150 0.072 -8.212 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.374 -0.352 -8.613 0.00 0.00 C+0 HETATM 30 O UNK 0 -2.252 0.272 -9.216 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.801 -1.804 -8.304 0.00 0.00 C+0 HETATM 32 N UNK 0 -3.152 -1.821 -7.822 0.00 0.00 N+0 HETATM 33 C UNK 0 -3.448 -1.477 -6.463 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.489 -1.121 -5.730 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.784 -1.510 -5.842 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.919 -1.790 -6.751 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.133 -0.840 -7.841 0.00 0.00 C+0 HETATM 38 N UNK 0 -7.216 -1.098 -8.733 0.00 0.00 N+0 HETATM 39 O UNK 0 -5.436 0.189 -8.056 0.00 0.00 O+0 HETATM 40 N UNK 0 -4.998 -0.440 -4.890 0.00 0.00 N+0 HETATM 41 C UNK 0 -4.816 -0.543 -3.493 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.437 -1.617 -2.991 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.074 0.618 -2.624 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.465 1.902 -3.071 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.967 1.865 -3.167 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.389 3.183 -3.627 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.894 3.564 -5.008 0.00 0.00 C+0 HETATM 48 N UNK 0 -2.370 4.808 -5.476 0.00 0.00 N+0 HETATM 49 N UNK 0 -4.756 0.379 -1.235 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.679 0.191 -0.212 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.904 0.220 -0.491 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.263 -0.038 1.178 0.00 0.00 C+0 HETATM 53 N UNK 0 -3.860 0.309 1.285 0.00 0.00 N+0 HETATM 54 C UNK 0 -6.108 0.574 2.238 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.521 0.094 2.249 0.00 0.00 C+0 HETATM 56 S UNK 0 -7.566 -1.721 2.476 0.00 0.00 S+0 HETATM 57 C UNK 0 -6.957 -2.177 4.115 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.506 -2.684 -9.445 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.883 -4.126 -9.233 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.120 -2.213 -10.748 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.781 -3.162 -11.883 0.00 0.00 C+0 HETATM 62 C UNK 0 1.002 4.908 2.317 0.00 0.00 C+0 HETATM 63 O UNK 0 1.442 6.056 2.536 0.00 0.00 O+0 HETATM 64 N UNK 0 -0.310 4.573 2.701 0.00 0.00 N+0 HETATM 65 C UNK 0 -1.247 5.494 3.379 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.698 6.374 2.170 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.654 7.441 2.491 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.174 8.435 3.532 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.089 7.102 2.630 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.389 4.701 3.838 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.440 3.506 3.319 0.00 0.00 O+0 HETATM 72 N UNK 0 -3.396 5.092 4.755 0.00 0.00 N+0 HETATM 73 C UNK 0 -4.421 4.128 5.034 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.929 2.880 5.671 0.00 0.00 C+0 HETATM 75 O UNK 0 -4.787 1.981 5.823 0.00 0.00 O+0 HETATM 76 N UNK 0 -2.611 2.683 6.086 0.00 0.00 N+0 HETATM 77 C UNK 0 -2.007 1.532 6.676 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.047 0.335 5.758 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.077 0.134 5.101 0.00 0.00 O+0 HETATM 80 N UNK 0 -0.940 -0.513 5.651 0.00 0.00 N+0 HETATM 81 C UNK 0 -0.813 -1.694 4.796 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.088 -1.168 3.558 0.00 0.00 C+0 HETATM 83 C UNK 0 0.205 -2.140 2.489 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.025 -2.827 1.917 0.00 0.00 C+0 HETATM 85 C UNK 0 0.876 -1.356 1.304 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.064 -2.691 5.552 0.00 0.00 C+0 HETATM 87 O UNK 0 0.314 -2.420 6.754 0.00 0.00 O+0 HETATM 88 N UNK 0 0.307 -3.973 5.091 0.00 0.00 N+0 HETATM 89 C UNK 0 1.060 -4.877 5.941 0.00 0.00 C+0 HETATM 90 C UNK 0 0.931 -6.277 5.506 0.00 0.00 C+0 HETATM 91 O UNK 0 -0.375 -6.736 5.524 0.00 0.00 O+0 HETATM 92 C UNK 0 2.478 -4.377 6.015 0.00 0.00 C+0 HETATM 93 O UNK 0 2.729 -3.292 5.421 0.00 0.00 O+0 HETATM 94 N UNK 0 3.511 -5.053 6.707 0.00 0.00 N+0 HETATM 95 C UNK 0 4.821 -4.500 6.756 0.00 0.00 C+0 HETATM 96 C UNK 0 5.817 -5.254 5.913 0.00 0.00 C+0 HETATM 97 O UNK 0 5.443 -6.285 5.294 0.00 0.00 O+0 HETATM 98 N UNK 0 7.135 -4.756 5.857 0.00 0.00 N+0 HETATM 99 C UNK 0 8.121 -5.445 5.058 0.00 0.00 C+0 HETATM 100 C UNK 0 9.239 -5.933 5.916 0.00 0.00 C+0 HETATM 101 O UNK 0 9.159 -5.710 7.176 0.00 0.00 O+0 HETATM 102 O UNK 0 10.341 -6.599 5.451 0.00 0.00 O+0 HETATM 103 C UNK 0 8.750 -4.516 4.033 0.00 0.00 C+0 HETATM 104 C UNK 0 7.731 -3.943 3.092 0.00 0.00 C+0 HETATM 105 C UNK 0 9.581 -3.427 4.682 0.00 0.00 C+0 HETATM 106 C UNK 0 5.367 -4.222 8.116 0.00 0.00 C+0 HETATM 107 C UNK 0 4.454 -3.237 8.842 0.00 0.00 C+0 HETATM 108 C UNK 0 5.793 -5.369 8.941 0.00 0.00 C+0 HETATM 109 C UNK 0 4.771 -6.382 9.303 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.357 1.228 8.082 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.790 0.963 8.391 0.00 0.00 C+0 HETATM 112 C UNK 0 -1.571 -0.025 8.511 0.00 0.00 C+0 HETATM 113 H UNK 0 5.902 4.706 2.652 0.00 0.00 H+0 HETATM 114 H UNK 0 4.771 5.865 1.945 0.00 0.00 H+0 HETATM 115 H UNK 0 4.932 4.184 1.271 0.00 0.00 H+0 HETATM 116 H UNK 0 4.361 3.825 4.026 0.00 0.00 H+0 HETATM 117 H UNK 0 3.307 5.185 3.641 0.00 0.00 H+0 HETATM 118 H UNK 0 2.201 3.070 3.541 0.00 0.00 H+0 HETATM 119 H UNK 0 4.150 1.682 2.934 0.00 0.00 H+0 HETATM 120 H UNK 0 3.902 2.207 1.182 0.00 0.00 H+0 HETATM 121 H UNK 0 2.610 1.350 2.041 0.00 0.00 H+0 HETATM 122 H UNK 0 1.228 3.003 1.355 0.00 0.00 H+0 HETATM 123 H UNK 0 2.988 5.309 0.472 0.00 0.00 H+0 HETATM 124 H UNK 0 4.041 4.103 -2.029 0.00 0.00 H+0 HETATM 125 H UNK 0 2.454 5.951 -1.963 0.00 0.00 H+0 HETATM 126 H UNK 0 1.175 4.840 -2.729 0.00 0.00 H+0 HETATM 127 H UNK 0 3.052 6.278 -4.022 0.00 0.00 H+0 HETATM 128 H UNK 0 2.002 2.059 -2.608 0.00 0.00 H+0 HETATM 129 H UNK 0 1.950 0.929 -4.467 0.00 0.00 H+0 HETATM 130 H UNK 0 3.896 -0.007 -3.573 0.00 0.00 H+0 HETATM 131 H UNK 0 4.926 0.552 -4.954 0.00 0.00 H+0 HETATM 132 H UNK 0 2.683 -1.562 -5.025 0.00 0.00 H+0 HETATM 133 H UNK 0 4.339 -3.133 -5.248 0.00 0.00 H+0 HETATM 134 H UNK 0 5.649 -1.907 -5.419 0.00 0.00 H+0 HETATM 135 H UNK 0 4.788 -2.183 -3.804 0.00 0.00 H+0 HETATM 136 H UNK 0 2.830 -1.196 -7.354 0.00 0.00 H+0 HETATM 137 H UNK 0 4.420 -1.927 -7.169 0.00 0.00 H+0 HETATM 138 H UNK 0 4.348 -0.170 -7.197 0.00 0.00 H+0 HETATM 139 H UNK 0 3.309 1.939 -6.975 0.00 0.00 H+0 HETATM 140 H UNK 0 1.480 1.168 -9.017 0.00 0.00 H+0 HETATM 141 H UNK 0 0.874 3.263 -7.886 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.692 2.450 -7.358 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.253 2.367 -9.922 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.542 4.963 -8.507 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.155 4.187 -8.684 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.389 4.842 -10.150 0.00 0.00 H+0 HETATM 147 H UNK 0 1.527 2.830 -10.074 0.00 0.00 H+0 HETATM 148 H UNK 0 0.363 2.950 -11.460 0.00 0.00 H+0 HETATM 149 H UNK 0 0.810 4.408 -10.390 0.00 0.00 H+0 HETATM 150 H UNK 0 0.393 -0.813 -7.692 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.160 -2.083 -7.425 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.951 -2.082 -8.433 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.718 -2.442 -5.161 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.809 -2.839 -7.104 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.857 -1.817 -6.128 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.746 -0.320 -9.148 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.437 -2.094 -8.944 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.319 0.476 -5.318 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.195 0.769 -2.664 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.949 2.187 -4.033 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.740 2.677 -2.321 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.737 1.142 -4.003 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.490 1.477 -2.269 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.292 3.071 -3.689 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.657 4.027 -2.954 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.611 2.763 -5.758 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.998 3.661 -4.988 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.752 4.661 -6.290 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.915 5.393 -4.744 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.724 0.349 -1.002 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.275 -1.165 1.392 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.608 0.802 2.149 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.285 -0.511 1.048 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.660 0.328 3.232 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.117 1.689 2.201 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.042 0.565 3.142 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.085 0.430 1.389 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.156 -2.964 4.055 0.00 0.00 H+0 HETATM 179 H UNK 0 -7.781 -2.619 4.717 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.483 -1.312 4.606 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.392 -2.694 -9.638 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.345 -4.714 -10.039 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.514 -4.478 -8.256 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.955 -4.344 -9.426 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.244 -2.229 -10.680 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.814 -1.206 -11.036 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.482 -4.044 -11.906 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.743 -3.517 -11.736 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.888 -2.666 -12.861 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.667 3.619 2.504 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.753 6.144 4.093 0.00 0.00 H+0 HETATM 192 H UNK 0 -2.167 5.678 1.434 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.768 6.754 1.684 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.634 8.112 1.523 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.152 8.788 3.254 0.00 0.00 H+0 HETATM 196 H UNK 0 -2.236 8.044 4.553 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.827 9.325 3.461 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.508 7.388 3.641 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.297 6.059 2.346 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.752 7.718 1.933 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.367 6.020 5.194 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.202 4.552 5.669 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.873 3.805 4.057 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.979 3.554 5.954 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.883 1.787 6.710 0.00 0.00 H+0 HETATM 206 H UNK 0 -0.083 -0.304 6.243 0.00 0.00 H+0 HETATM 207 H UNK 0 -1.803 -2.030 4.454 0.00 0.00 H+0 HETATM 208 H UNK 0 -0.699 -0.325 3.114 0.00 0.00 H+0 HETATM 209 H UNK 0 0.882 -0.682 3.853 0.00 0.00 H+0 HETATM 210 H UNK 0 0.955 -2.903 2.712 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.262 -2.347 0.933 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.899 -2.780 2.586 0.00 0.00 H+0 HETATM 213 H UNK 0 -0.774 -3.895 1.705 0.00 0.00 H+0 HETATM 214 H UNK 0 1.769 -0.839 1.646 0.00 0.00 H+0 HETATM 215 H UNK 0 0.170 -0.619 0.890 0.00 0.00 H+0 HETATM 216 H UNK 0 1.141 -2.075 0.524 0.00 0.00 H+0 HETATM 217 H UNK 0 0.054 -4.361 4.145 0.00 0.00 H+0 HETATM 218 H UNK 0 0.698 -4.750 7.012 0.00 0.00 H+0 HETATM 219 H UNK 0 1.305 -6.431 4.452 0.00 0.00 H+0 HETATM 220 H UNK 0 1.509 -6.927 6.211 0.00 0.00 H+0 HETATM 221 H UNK 0 -0.402 -7.746 5.528 0.00 0.00 H+0 HETATM 222 H UNK 0 3.275 -5.946 7.154 0.00 0.00 H+0 HETATM 223 H UNK 0 4.779 -3.483 6.240 0.00 0.00 H+0 HETATM 224 H UNK 0 7.415 -3.913 6.366 0.00 0.00 H+0 HETATM 225 H UNK 0 7.686 -6.293 4.512 0.00 0.00 H+0 HETATM 226 H UNK 0 10.356 -7.011 4.533 0.00 0.00 H+0 HETATM 227 H UNK 0 9.446 -5.159 3.420 0.00 0.00 H+0 HETATM 228 H UNK 0 7.266 -3.025 3.476 0.00 0.00 H+0 HETATM 229 H UNK 0 8.244 -3.754 2.122 0.00 0.00 H+0 HETATM 230 H UNK 0 6.955 -4.711 2.870 0.00 0.00 H+0 HETATM 231 H UNK 0 10.577 -3.346 4.178 0.00 0.00 H+0 HETATM 232 H UNK 0 9.701 -3.578 5.774 0.00 0.00 H+0 HETATM 233 H UNK 0 9.074 -2.448 4.538 0.00 0.00 H+0 HETATM 234 H UNK 0 6.308 -3.601 7.938 0.00 0.00 H+0 HETATM 235 H UNK 0 3.849 -2.691 8.087 0.00 0.00 H+0 HETATM 236 H UNK 0 5.045 -2.472 9.394 0.00 0.00 H+0 HETATM 237 H UNK 0 3.776 -3.738 9.563 0.00 0.00 H+0 HETATM 238 H UNK 0 6.690 -5.840 8.460 0.00 0.00 H+0 HETATM 239 H UNK 0 6.199 -4.960 9.913 0.00 0.00 H+0 HETATM 240 H UNK 0 3.762 -5.963 9.450 0.00 0.00 H+0 HETATM 241 H UNK 0 4.724 -7.176 8.535 0.00 0.00 H+0 HETATM 242 H UNK 0 5.089 -6.927 10.245 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.973 2.049 8.729 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.251 0.196 7.760 0.00 0.00 H+0 HETATM 245 H UNK 0 -3.849 0.518 9.439 0.00 0.00 H+0 HETATM 246 H UNK 0 -4.351 1.909 8.492 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.495 0.162 8.553 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.986 -0.379 9.503 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.802 -0.859 7.818 0.00 0.00 H+0 CONECT 1 2 113 114 115 CONECT 2 1 3 116 117 CONECT 3 2 4 5 118 CONECT 4 3 119 120 121 CONECT 5 3 6 62 122 CONECT 6 5 7 123 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 12 124 CONECT 10 9 11 125 126 CONECT 11 10 127 CONECT 12 9 13 128 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 20 129 CONECT 16 15 17 130 131 CONECT 17 16 18 19 132 CONECT 18 17 133 134 135 CONECT 19 17 136 137 138 CONECT 20 15 21 139 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 28 140 CONECT 24 23 25 141 142 CONECT 25 24 26 27 143 CONECT 26 25 144 145 146 CONECT 27 25 147 148 149 CONECT 28 23 29 150 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 58 151 CONECT 32 31 33 152 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 153 CONECT 36 35 37 154 155 CONECT 37 36 38 39 CONECT 38 37 156 157 CONECT 39 37 CONECT 40 35 41 158 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 49 159 CONECT 44 43 45 160 161 CONECT 45 44 46 162 163 CONECT 46 45 47 164 165 CONECT 47 46 48 166 167 CONECT 48 47 168 169 CONECT 49 43 50 170 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 171 CONECT 53 52 172 173 CONECT 54 52 55 174 175 CONECT 55 54 56 176 177 CONECT 56 55 57 CONECT 57 56 178 179 180 CONECT 58 31 59 60 181 CONECT 59 58 182 183 184 CONECT 60 58 61 185 186 CONECT 61 60 187 188 189 CONECT 62 5 63 64 CONECT 63 62 CONECT 64 62 65 190 CONECT 65 64 66 70 191 CONECT 66 65 67 192 193 CONECT 67 66 68 69 194 CONECT 68 67 195 196 197 CONECT 69 67 198 199 200 CONECT 70 65 71 72 CONECT 71 70 CONECT 72 70 73 201 CONECT 73 72 74 202 203 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 204 CONECT 77 76 78 110 205 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 206 CONECT 81 80 82 86 207 CONECT 82 81 83 208 209 CONECT 83 82 84 85 210 CONECT 84 83 211 212 213 CONECT 85 83 214 215 216 CONECT 86 81 87 88 CONECT 87 86 CONECT 88 86 89 217 CONECT 89 88 90 92 218 CONECT 90 89 91 219 220 CONECT 91 90 221 CONECT 92 89 93 94 CONECT 93 92 CONECT 94 92 95 222 CONECT 95 94 96 106 223 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 224 CONECT 99 98 100 103 225 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 226 CONECT 103 99 104 105 227 CONECT 104 103 228 229 230 CONECT 105 103 231 232 233 CONECT 106 95 107 108 234 CONECT 107 106 235 236 237 CONECT 108 106 109 238 239 CONECT 109 108 240 241 242 CONECT 110 77 111 112 243 CONECT 111 110 244 245 246 CONECT 112 110 247 248 249 CONECT 113 1 CONECT 114 1 CONECT 115 1 CONECT 116 2 CONECT 117 2 CONECT 118 3 CONECT 119 4 CONECT 120 4 CONECT 121 4 CONECT 122 5 CONECT 123 6 CONECT 124 9 CONECT 125 10 CONECT 126 10 CONECT 127 11 CONECT 128 12 CONECT 129 15 CONECT 130 16 CONECT 131 16 CONECT 132 17 CONECT 133 18 CONECT 134 18 CONECT 135 18 CONECT 136 19 CONECT 137 19 CONECT 138 19 CONECT 139 20 CONECT 140 23 CONECT 141 24 CONECT 142 24 CONECT 143 25 CONECT 144 26 CONECT 145 26 CONECT 146 26 CONECT 147 27 CONECT 148 27 CONECT 149 27 CONECT 150 28 CONECT 151 31 CONECT 152 32 CONECT 153 35 CONECT 154 36 CONECT 155 36 CONECT 156 38 CONECT 157 38 CONECT 158 40 CONECT 159 43 CONECT 160 44 CONECT 161 44 CONECT 162 45 CONECT 163 45 CONECT 164 46 CONECT 165 46 CONECT 166 47 CONECT 167 47 CONECT 168 48 CONECT 169 48 CONECT 170 49 CONECT 171 52 CONECT 172 53 CONECT 173 53 CONECT 174 54 CONECT 175 54 CONECT 176 55 CONECT 177 55 CONECT 178 57 CONECT 179 57 CONECT 180 57 CONECT 181 58 CONECT 182 59 CONECT 183 59 CONECT 184 59 CONECT 185 60 CONECT 186 60 CONECT 187 61 CONECT 188 61 CONECT 189 61 CONECT 190 64 CONECT 191 65 CONECT 192 66 CONECT 193 66 CONECT 194 67 CONECT 195 68 CONECT 196 68 CONECT 197 68 CONECT 198 69 CONECT 199 69 CONECT 200 69 CONECT 201 72 CONECT 202 73 CONECT 203 73 CONECT 204 76 CONECT 205 77 CONECT 206 80 CONECT 207 81 CONECT 208 82 CONECT 209 82 CONECT 210 83 CONECT 211 84 CONECT 212 84 CONECT 213 84 CONECT 214 85 CONECT 215 85 CONECT 216 85 CONECT 217 88 CONECT 218 89 CONECT 219 90 CONECT 220 90 CONECT 221 91 CONECT 222 94 CONECT 223 95 CONECT 224 98 CONECT 225 99 CONECT 226 102 CONECT 227 103 CONECT 228 104 CONECT 229 104 CONECT 230 104 CONECT 231 105 CONECT 232 105 CONECT 233 105 CONECT 234 106 CONECT 235 107 CONECT 236 107 CONECT 237 107 CONECT 238 108 CONECT 239 108 CONECT 240 109 CONECT 241 109 CONECT 242 109 CONECT 243 110 CONECT 244 111 CONECT 245 111 CONECT 246 111 CONECT 247 112 CONECT 248 112 CONECT 249 112 MASTER 0 0 0 0 0 0 0 0 249 0 496 0 END SMILES for NP0004598 (Enterolysin A)[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004598 (Enterolysin A)InChI=1S/C75H137N17O19S/c1-20-43(16)59(90-68(103)52(33-55(78)95)82-64(99)47(25-23-24-27-76)80-62(97)46(77)26-28-112-19)73(108)85-50(31-39(8)9)65(100)81-49(30-38(6)7)66(101)86-53(35-93)69(104)91-60(44(17)21-2)72(107)83-48(29-37(4)5)63(98)79-34-56(96)88-57(41(12)13)71(106)84-51(32-40(10)11)67(102)87-54(36-94)70(105)92-61(45(18)22-3)74(109)89-58(42(14)15)75(110)111/h37-54,57-61,93-94H,20-36,76-77H2,1-19H3,(H2,78,95)(H,79,98)(H,80,97)(H,81,100)(H,82,99)(H,83,107)(H,84,106)(H,85,108)(H,86,101)(H,87,102)(H,88,96)(H,89,109)(H,90,103)(H,91,104)(H,92,105)(H,110,111)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-,61-/m0/s1 3D Structure for NP0004598 (Enterolysin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C75H137N17O19S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1613.0800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1611.99974 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-methylpentanamido]acetamido}-3-methylbutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCSC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C75H137N17O19S/c1-20-43(16)59(90-68(103)52(33-55(78)95)82-64(99)47(25-23-24-27-76)80-62(97)46(77)26-28-112-19)73(108)85-50(31-39(8)9)65(100)81-49(30-38(6)7)66(101)86-53(35-93)69(104)91-60(44(17)21-2)72(107)83-48(29-37(4)5)63(98)79-34-56(96)88-57(41(12)13)71(106)84-51(32-40(10)11)67(102)87-54(36-94)70(105)92-61(45(18)22-3)74(109)89-58(42(14)15)75(110)111/h37-54,57-61,93-94H,20-36,76-77H2,1-19H3,(H2,78,95)(H,79,98)(H,80,97)(H,81,100)(H,82,99)(H,83,107)(H,84,106)(H,85,108)(H,86,101)(H,87,102)(H,88,96)(H,89,109)(H,90,103)(H,91,104)(H,92,105)(H,110,111)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-,61-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BVAJGKKEPGGEID-GPPRCLEMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010873 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439935 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586114 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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