Structure of PDB 7b1s Chain A Binding Site BS05

Receptor Information
>7b1s Chain A (length=591) Species: 2766897 (Candidatus Ethanoperedens thermophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKQLFLESKNSKMNSIEMKYGQDPAINRAEFHVYGGVRQSKRKSEAWEAA
KRITKERGIPNYNPDLHLKGAQMGQKVLQTYRITGLDREWAGGEDTPAHK
GWKPGTDIAGLEMDDLNYENNPAMQQCYDDMRRTAINGLSIAHETIERRF
GKEVTPETINLYFEMLNHNIGAGAIMMEHTAETNPELVKDSYAKCFTGND
ELADALDQRFLIDINKMFPKYQADQIKAEVGDRIFQVARIPTMAVRTSDG
GLSRAWVGQQASLAFLCAYDIPAGDAVTSDFVFTIKHGDVVFMGTQLPYR
RAQRNNSAGGIALGYYSDCNQTSRTPEALEGLDGGIDPVKVIVEALTPGC
VITDQGWLHNYLAGGSSGWSNYIISVYTDEVLEDYGYHGAIYAMDKWKCG
VGEVPNTYENMMTIAEEVSRWSQKNYDEYPGLMEAHFGGSQRYSIQAAAS
GAAVGAMTGDPDLGNAAWHYNTPLCKEHYLRLGFYGHDLQDQQNMGHTYS
YRSDQGIPYELKGPNYPDFAMNVGHMGGYIGIIAGAAHARGAAYSTNPII
KAAFADPNLQFDFRYPRREFGIGGLRQFMPAGERDAVIPPH
Ligand information
Ligand IDUSN
InChIInChI=1S/C44H56N6O13.Ni/c1-19-15-42(3)24(12-36(61)62)26-14-29-41(2,17-30(45)51)22(6-9-33(55)56)28(46-29)16-44-43(4,18-31(52)50-44)23(7-10-34(57)58)27(49-44)13-25-21(11-35(59)60)20(5-8-32(53)54)38(47-25)37(39(19)63)40(42)48-26;/h13,19-24,26,28H,5-12,14-18H2,1-4H3,(H9,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t19-,20?,21?,22?,23?,24?,26?,28?,41-,42-,43-,44-;/m0./s1
InChIKeyRAZHPFHMRANHAI-KFKQAULWSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1C[C@]2(C(C3CC4=[N]5C(CC67[C@@](CC(=O)N6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=C8)C(C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)C([C@]4(C)CC(=O)N)CCC(=O)O)CC(=O)O)C
CACTVS 3.385C[CH]1C[C]2(C)[CH](CC(O)=O)[CH]3CC4=N[CH](C[C]56NC(=O)C[C]5(C)[CH](CCC(O)=O)C(=N6)C=C7[CH](CC(O)=O)[CH](CCC(O)=O)C(=C(C1=O)C2=N3)[N]7[Ni])[CH](CCC(O)=O)[C]4(C)CC(N)=O
OpenEye OEToolkits 2.0.7CC1CC2(C(C3CC4=[N]5C(CC67C(CC(=O)N6)(C(C8=[N]7[Ni]59[N]3=C2C(=C2N9C(=C8)C(C2CCC(=O)O)CC(=O)O)C1=O)CCC(=O)O)C)C(C4(C)CC(=O)N)CCC(=O)O)CC(=O)O)C
CACTVS 3.385C[C@H]1C[C@@]2(C)[C@H](CC(O)=O)[C@@H]3CC4=N[C@@H](C[C@]56NC(=O)C[C@@]5(C)[C@@H](CCC(O)=O)C(=N6)C=C7[C@H](CC(O)=O)[C@H](CCC(O)=O)C(=C(C1=O)C2=N3)[N@@]7[Ni])[C@@H](CCC(O)=O)[C@]4(C)CC(N)=O
FormulaC44 H55 N6 Ni O13
NameDimethylated-F430 cofactor
ChEMBL
DrugBank
ZINC
PDB chain7b1s Chain D Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7b1s Crystal structure of a key enzyme for anaerobic ethane activation.
Resolution0.992 Å
Binding residue
(original residue number in PDB)		A178 I179 M180 M181 T184 A185 Q264 L267
Binding residue
(residue number reindexed from 1)		A174 I175 M176 M177 T180 A181 Q260 L263
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
GO:0050524 coenzyme-B sulfoethylthiotransferase activity
Biological Process
GO:0015948 methanogenesis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7b1s, PDBe:7b1s, PDBj:7b1s
PDBsum7b1s
PubMed34210888
UniProtA0A7R9R780

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