Structure of PDB 3m2u Chain D Binding Site BS05 |
| >3m2u Chain D (length=548) Species: 79929 (Methanothermobacter marburgensis str. Marburg)
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ADKLFINALKKKFEESPEEKKTTFYTLGGWKQSERKTEFVNAGKEVAAKR
GIPQYNPDIGTPLGQRVLMPYQVSTTDTYVEGDDLHFVNNAAMQQMWDDI
RRTVIVGLNHAHAVIEKRLGKEVTPETITHYLETVNHAMPGAAVVQEHMV
ETHPALVADSYVKVFTGNDEIADEIDPAFVIDINKQFPEDQAETLKAEVG
DGIWQVVRIPTIVSRTCDGATTSRWSAMQIGMSMISAYKQAAGEAATGDF
AYAAKHAEVIHMGTYLPVRRARGENEPGGVPFGYLADICQSSRVNYEDPV
RVSLDVVATGAMLYDQIWLGSYMSGGVGFTQYATAAYTDNILDDFTYFGK
EYVEDKYGLCEAPNNMDTVLDVATEVTFYGLEQYEEYPALLEDQFGGSQR
AAVVAAAAGCSTAFATGNAQTGLSGWYLSMYLHKEQHSRLGFYGYDLQDQ
CGASNVFSIRGDEGLPLELRGPNYPNYAMNVGHQGEYAGISQAPHAARGD
AFVFNPLVKIAFADDNLVFDFTNVRGEFAKGALREFEPAGERALITPA |
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| Ligand ID | TP7 |
| InChI | InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1 |
| InChIKey | JBJSVEVEEGOEBZ-SCZZXKLOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O | | OpenEye OEToolkits 1.7.6 | CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O | | CACTVS 3.385 | C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O | | CACTVS 3.385 | C[CH](O[P](O)(O)=O)[CH](NC(=O)CCCCCCS)C(O)=O |
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| Formula | C11 H22 N O7 P S |
| Name | Coenzyme B;
7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000003869535
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| PDB chain | 3m2u Chain D Residue 554
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