Structure of PDB 3cf4 Chain A Binding Site BS01

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 IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain3cf4 Chain A Residue 809 [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)		C73 C77
Binding residue
(residue number reindexed from 1)		C33 C37
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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