Structure of PDB 5a8w Chain B Binding Site BS03

Receptor Information
>5a8w Chain B (length=442) Species: 145261 (Methanothermobacter wolfeii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PMYEDRVDLYGADGKLLEEDVPLEAVSPLKNPTIANLVSDVKRSVAVNLA
GIEGSLRKAALGGKSNFIPGREVDLPIVENAEAIAEKIKKLVQTSEDDDT
NIRLINNGQQILVQVPTTRMGVAADYTVSALVTGAAVVQAIIDEFDVDMF
DANAVKTAVMGRYPQTVDFTGANLSTLLGPPVLLEGLGYGLRNIMANHVV
AITRKNTLNASALSSILEQTAMFETGDAVGAFERMHLLGLAYQGLNANNL
LFDLVKENGKGTVGTVIASLVERAIEDRVIKVAKEMTSGYKMYEPADWAL
WNAYAATGLLAATIVNVGAARAAQGVASTVLYYNDILEYETGLPGVDFGR
AMGTAVGFSFFSHSIYGGGGPGIFHGNHVVTRHSKGFALPCVAAAMCLDA
GTQMFSVEKTSGLIGSVYSEIDYFREPIVNVAKGAAEIKDQL
Ligand information
Ligand IDF43
InChIInChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1
InChIKeyXLFIRMYGVLUNOY-SXMZNAGASA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C5=[N]4[Ni+]67[N]3=C([C@H]2CCC(=O)O)C=C8N6C(=C9C(=O)CC[C@@H]1C9=[N]7[C@H](C5)[C@H]1CC(=O)O)[C@H]([C@@H]8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
OpenEye OEToolkits 1.7.6CC12CC(=O)NC13CC4C(C(C5=[N]4[Ni+]67[N]3=C(C2CCC(=O)O)C=C8N6C(=C9C(=O)CCC1C9=[N]7C(C5)C1CC(=O)O)C(C8CC(=O)O)CCC(=O)O)(C)CC(=O)N)CCC(=O)O
CACTVS 3.385C[C@]1(CC(N)=O)[C@H](CCC(O)=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[C@H]8N|6=C9[C@@H](CCC(=O)C9=C%10[C@@H](CCC(O)=O)[C@H](CC(O)=O)C(=C5)[N@@]7%10)[C@@H]8CC(O)=O
CACTVS 3.385C[C]1(CC(N)=O)[CH](CCC(O)=O)[CH]2C[C]34NC(=O)C[C]3(C)[CH](CCC(O)=O)C5=N4|[Ni+]|67|N2=C1C[CH]8N|6=C9[CH](CCC(=O)C9=C%10[CH](CCC(O)=O)[CH](CC(O)=O)C(=C5)[N]7%10)[CH]8CC(O)=O
FormulaC42 H51 N6 Ni O13
NameFACTOR 430
ChEMBL
DrugBank
ZINC
PDB chain5a8w Chain D Residue 1556 [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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PDB5a8w Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I366 Y367
Binding residue
(residue number reindexed from 1)		I365 Y366
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.4.1: coenzyme-B sulfoethylthiotransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
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:5a8w, PDBe:5a8w, PDBj:5a8w
PDBsum5a8w
PubMed27467699
UniProtA0A1C7D1E4

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