Structure of PDB 3i04 Chain A Binding Site BS04

Receptor Information
>3i04 Chain A (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 IDCYN
InChIInChI=1S/CN/c1-2/q-1
InChIKeyXFXPMWWXUTWYJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[C-]#N
FormulaC N
NameCYANIDE ION
ChEMBL
DrugBank
ZINC
PDB chain3i04 Chain A Residue 900 [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)		H113 C550 K587 I591
Binding residue
(residue number reindexed from 1)		H112 C549 K586 I590
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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