Structure of PDB 3i04 Chain B Binding Site BS03

Receptor Information
>3i04 Chain B (length=673) Species: 1525 (Moorella thermoacetica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFRDLSHNCRPSEAPRVMEPKNRDRTVDPAVLEMLVKSKDDKVITAFDR
FVAQQPQCKIGYEGICCRFCMAGPCRIKATDGPGSRGICGASAWTIVARN
VGLMILTGAAAHCEHGNHIAHALVEMAEGKAPDYSVKDEAKLKEVCRRVG
IEVEGKSVLELAQEVGEKALEDFRRLKGEGEATWLMTTINEGRKEKFRTH
NVVPFGIHASISELVNQAHMGMDNDPVNLVFSAIRVALADYTGEHIATDF
SDILFGTPQPVVSEANMGVLDPDQVNFVLHGHNPLLSEIIVQAAREMEGE
AKAAGAKGINLVGICCTGNEVLMRQGIPLVTSFASQELAICTGAIDAMCV
DVQCIMPSISAVAECYHTRIITTADNAKIPGAYHIDYQTATAIESAKTAI
RMAIEAFKERKESNRPVYIPQIKNRVVAGWSLEALTKLLATQNAQNPIRV
LNQAILDGELAGVALICGCNNLKGFQDNSHLTVMKELLKNNVFVVATGCS
AQAAGKLGLLDPANVETYCGDGLKGFLKRLGEGANIEIGLPPVFHMGSCV
DNSRAVDLLMAMANDLGVDTPKVPFVASAPEAMSGKAAAIGTWWVSLGVP
THVGTMPPVEGSDLIYSILTQIASDVYGGYFIFEMDPQVAARKILDALEY
RTWKLGVHKEVAERYETKLCQGY
Ligand information
Ligand IDXCC
InChIInChI=1S/4Fe.Ni.4S
InChIKeyQGLWBXDZIHZONR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Fe]S[Fe]S[Fe]S[Fe]S[Ni]
OpenEye OEToolkits 2.0.7S1[Fe]2[S]([Fe]3[S]2[Fe]1[S]3[Ni])[Fe]
OpenEye OEToolkits 2.0.7S1[Fe]2[S@@]([Fe]3[S@@]2[Fe]1[S@]3[Ni])[Fe]
FormulaFe4 Ni S4
NameFE(4)-NI(1)-S(4) CLUSTER;
C CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain3i04 Chain B Residue 800 [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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PDB3i04 Crystallographic snapshots of cyanide- and water-bound C-clusters from bifunctional carbon monoxide dehydrogenase/acetyl-CoA synthase.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H283 C316 C317 F334 C355 G469 C470 C500 C550 S585 K587
Binding residue
(residue number reindexed from 1)		H282 C315 C316 F333 C354 G468 C469 C499 C549 S584 K586
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: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:0006091 generation of precursor metabolites and energy
GO:0015977 carbon fixation
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:3i04, PDBe:3i04, PDBj:3i04
PDBsum3i04
PubMed19583207
UniProtP27989|DCMB_MOOTH Carbon monoxide dehydrogenase/acetyl-CoA synthase subunit beta

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