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BioLiP

Structure of PDB 8x9h Chain A Binding Site BS03

Receptor Information
>8x9h Chain A (length=633) Species: 246194 (Carboxydothermus hydrogenoformans Z-2901) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNLKSTDRAVQQMLDKAKREGIQTVWDRYEAMKPQCGCGETGLCCRHCLQ
GPCRINPFGDEPKVGICGATAEVIVARGLDRSIAAGAAGHSGHAKHLAHT
LKKAVQGKAASYMIKDRTKLHSIAKRLGIPTEGQKDEDIALEVAKAALAD
FHEKDTPVLWVTTVLPPSRVKVLSAHGLIPAGIDHEIAEIMHRTSMGCDA
DAQNLLLGGLRCSLADLAGCYMGTDLADILFGTPAPVVTESNLGVLKADA
VNVAVHGHNPVLSDIIVSVSKEMENEARAAGATGINVVGICCTGNEVLMR
HGIPACTHSVSQEMAMITGALDAMILDYQCIQPSVATIAECTGTTVITTM
EMSKITGATHVNFAEEAAVENAKQILRLAIDTFKRRKGKPVEIPNIKTKV
VAGFSTEAIINALSKLNANDPLKPLIDNVVNGNIRGVCLFAGCNNVKVPQ
DQNFTTIARKLLKQNVLVVATGCGAGALMRHGFMDPANVDELCGDGLKAV
LTAIGEANGLGGPLPPVLHMGSCVDNSRAVALVAALANRLGVDLDRLPVV
ASAAEAMHEKAVAIGTWAVTIGLPTHIGVLPPITGSLPVTQILTSSVKDI
TGGYFIVELDPETAADKLLAAINERRAGLGLPW
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 chain8x9h Chain A Residue 703 [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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PDB8x9h Identifying a key spot for electron mediator-interaction to tailor CO dehydrogenase's affinity
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H261 C294 C295 C333 G445 C446 C476 C526 K563
Binding residue
(residue number reindexed from 1)		H258 C291 C292 C330 G442 C443 C473 C523 K560
Annotation score2
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:8x9h, PDBe:8x9h, PDBj:8x9h
PDBsum8x9h
PubMed38548760
UniProtQ9F8A8|COOS2_CARHZ Carbon monoxide dehydrogenase 2 (Gene Name=cooS2)

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