Structure of PDB 3cf4 Chain A Binding Site BS04

Receptor Information
>3cf4 Chain A (length=766) Species: 2208 (Methanosarcina barkeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAGPTLFPGLEGYRDDWNFKLLDRYEPVITPMCDQCCYCTYGPCDLSGNK
RGACGIDMKGHNGREFFLRVITGTACHAAHGRHLLDHLIEKYGEDLPLTL
GQSNVLTPNITISTGLSPKTLGEVKPAMEYVEEQLTQLLATVHAGQESAE
IDYDSKALFSGSLDHVGMEISDIVQVAAYDFPKADPEAPLVEIGMGTIDK
SKPFLCVIGHNVAGVTYMMDYMEDNNLTDKMEIAGLCCTAIDLTRYKEAD
RRPPYAKVIGSMSKELKVIRSGMPDVIVVDEQCVRGDIVPEAQKLKIPVI
ASNPKIMYGLPNRTDADVDETMEELKSGKIPGCVMLDYDKLGELCVRLTM
EMAPIRDAAGITALPTDEELVNMVAKCADCGACLLACPEEIDIPEAMGFA
KKGDFSYFEEIHDTCIGCRRCEQVCKKEIPILNVIEKIAQKQIAEEKGLM
RAGRGQVSDAEIRAEGLNLVMGTTPGIIAIIGCPNYAGGTKDVYYIAEEF
LKRNFIVVTTGCGAMDIGMFKDADGKTLYERFPGGFQCGGLANIGSCVSN
AHITGAAEKVAAIFAQRTLEGNLAEIGDYILNRVGACGLAWGAFSQKASS
IGTGCNIFGIPAVLGPHSSKYRRALIAKTYEEDKWKVYDARNGQEMPIPP
APEFLLTTAETWQEAIPMMAKACIRPSDNSMGRAIKLTHWMELHKKYLGG
KEPEDWWKFVRTEADLPLATREALLKELEKEHGWEIDWKRKKIISGPKIK
FDVSAQPTNLKRLCKE
Ligand information
Ligand IDWCC
InChIInChI=1S/3Fe.Ni.4S
InChIKeySEEZYPKDPRYISB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Ni]2
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Ni]45
FormulaFe3 Ni S4
NameFE(3)-NI(1)-S(4) CLUSTER;
C CLUSTER CUBANE
ChEMBL
DrugBank
ZINC
PDB chain3cf4 Chain A Residue 811 [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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PDB3cf4 Structure of the alpha2 epsilon2 Ni-dependent CO dehydrogenase component of the Methanosarcina barkeri acetyl-CoA decarboxylase/synthase complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H250 C278 C323 G522 C523 C552 C587 F634 S635 K637
Binding residue
(residue number reindexed from 1)		H210 C238 C283 G482 C483 C512 C547 F594 S595 K597
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.7.4: anaerobic carbon-monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004601 peroxidase activity
GO:0005506 iron ion binding
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding
GO:0050418 hydroxylamine reductase activity
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006084 acetyl-CoA metabolic process
GO:0015948 methanogenesis
GO:0019385 methanogenesis, from acetate
GO:0042542 response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3cf4, PDBe:3cf4, PDBj:3cf4
PDBsum3cf4
PubMed18621675
UniProtQ46G04|ACDA1_METBF Acetyl-CoA decarbonylase/synthase complex subunit alpha 1 (Gene Name=cdhA1)

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