Structure of PDB 8cja Chain A Binding Site BS01

Receptor Information
>8cja Chain A (length=669) Species: 246194 (Carboxydothermus hydrogenoformans Z-2901) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRFRDLEHTSKPSKADRVWEPKNRKRTIDPAALEMLEKAEKDGVKTAFDR
FVEMQPQCQFGYKGLCCRFCLQGPCRLPNDDPSKKGICGASAWTIAARSV
GTLILTGAAAHNEHARHIAHALKELAEGKAPDYKITDPDKLRRIAQRLGL
DTQGKDDMTLAKEVAELALEDFARLPGFGENLWIKTTLNKERLEKYDECN
IMPSGIFGDISDLLAQAHIGNDDDPVNITASALRVALTDYAGMHIATDFS
DVLFGTPKPIVTEANLGVLDANKVNIAVHGHNPLLSEKVVDAAKELEEEA
KAAGAEGINIVGMCCTGNEVLMRRGVHLATSFASSELAIVTGAMDAVVVD
VQCIMPGLKQVTECYHTRLITTSNIAKMPGTYHVPFHIENALESAKEIVR
LGIEAFKQRVGKPVHIPEVKHKVVAGFSFEALMEIFAHVNQENPIRVLND
AILSGQLKGVVLFAGCNNLKRPQDESHITILKEMLKNDVFVVTTGCSAQA
FAKHGFLRPEALELAGEGLKSFIKMLEEKAGLQGQLPPAFFMGSCVDNTR
ASDILVAMAKDLGVDTPKVPFVASAPEAMSGKAVSIGTWFVTLGVPVHVG
TMPPLEGSELFYSITTQIASDVYGGYFMFEVDPVVAARKILNALEYRTWK
LGVHKQTAEKFETALCQNY
Ligand information
Ligand IDRQM
InChIInChI=1S/4Fe.Ni.4S
InChIKeyQGLWBXDZIHZONR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Fe]S[Fe].S1[Fe]S[Ni]S[Fe]1
OpenEye OEToolkits 2.0.7[S]1([Fe]2[S]3[Fe]1[S]4[Fe]3[S]2[Ni]4)[Fe]
FormulaFe4 Ni S4
NameFe(3)-Ni(1)-S(4) cluster
ChEMBL
DrugBank
ZINC
PDB chain8cja Chain A Residue 700 [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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PDB8cja A225L variant of the CODH/ACS complex of C. hydrogenoformans
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H282 C315 C316 F333 C354 G466 C467 C497 C546 K583
Binding residue
(residue number reindexed from 1)		H281 C314 C315 F332 C353 G465 C466 C496 C545 K582
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:0051537 2 iron, 2 sulfur cluster binding
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8cja, PDBe:8cja, PDBj:8cja
PDBsum8cja
PubMed38743001
UniProtA0A1L8D0M5

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