Structure of PDB 2yiv Chain X Binding Site BS03

Receptor Information
>2yiv Chain X (length=635) Species: 129958 (Carboxydothermus hydrogenoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARQNLKSTDRAVQQMLDKAKREGIQTVWDRYEAMKPQCGFGETGLCCRHC
LQGPCRINPFGDEPKVGICGATAEVIVARGLDRSIAAGAAGHSGHAKHLA
HTLKKAVQGKAASYMIKDRTKLHSIAKRLGIPTEGQKDEDIALEVAKAAL
ADFHEKDTPVLWVTTVLPPSRVKVLSAHGLIPAGIDHEIAEIMHRTSMGC
DADAQNLLLGGLRCSLADLAGCYMGTDLADILFGTPAPVVTESNLGVLKA
DAVNVAVHGHNPVLSDIIVSVSKEMENEARAAGATGINVVGICCTGNEVL
MRHGIPACTHSVSQEMAMITGALDAMILDYQCIQPSVATIAECTGTTVIT
TMEMSKITGATHVNFAEEAAVENAKQILRLAIDTFKRRKGKPVEIPNIKT
KVVAGFSTEAIINALSKLNANDPLKPLIDNVVNGNIRGVCLFAGCNNVKV
PQDQNFTTIARKLLKQNVLVVATGCGAGALMRHGFMDPANVDELCGDGLK
AVLTAIGEANGLGGPLPPVLHMGSCVDNSRAVALVAALANRLGVDLDRLP
VVASAAEAMHEKAVAIGTWAVTIGLPTHIGVLPPITGSLPVTQILTSSVK
DITGGYFIVELDPETAADKLLAAINERRAGLGLPW
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 chain2yiv Chain X Residue 5002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yiv N-Butyl Isocyanide Oxidation at the [Nife4S4Oh(X)] Cluster of Co Dehydrogenase.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		H261 C294 C295 S312 C333 G445 C446 C476 C526 K563
Binding residue
(residue number reindexed from 1)		H260 C293 C294 S311 C332 G444 C445 C475 C525 K562
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:0042542 response to hydrogen peroxide
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2yiv, PDBe:2yiv, PDBj:2yiv
PDBsum2yiv
PubMed21904889
UniProtQ9F8A8|COOS2_CARHZ Carbon monoxide dehydrogenase 2 (Gene Name=cooS2)

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