Structure of PDB 1jqk Chain D Binding Site BS04

Receptor Information
>1jqk Chain D (length=610) Species: 1085 (Rhodospirillum rubrum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETAWHRYEKQQPQCGFGSAGLCCRICLKGPCRIDPFGEGPKYGVCGADRD
TIVARHLVRMIAAGTAAHSEHGRHIALAMQHISQGELHDYSIRDEAKLYA
IAKTLGVATEGRGLLAIVGDLAAITLGDFQNQDYDKPCAWLAASLTPRRV
KRLGDLGLLPHNIDASVAQTMSRTHVGCDADPTNLILGGLRVAMADLDGS
MLATELSDALFGTPQPVVSAANLGVMKRGAVNIAVNGHNPMLSDIICDVA
ADLRDEAIAAGAAEGINIIGICCTGHEVMMRHGVPLATNYLSQELPILTG
ALEAMVVDVQCIMPSLPRIAECFHTQIITTDKHNKISGATHVPFDEHKAV
ETAKTIIRMAIAAFGRRDPNRVAIPAFKQKSIVGFSAEAVVAALAKVNAD
DPLKPLVDNVVNGNIQGIVLFVGCNTTKVQQDSAYVDLAKSLAKRNVLVL
ATGCAAGAFAKAGLMTSEATTQYAGEGLKGVLSAIGTAAGLGGPLPLVMH
MGSCVDNSRAVALATALANKLGVDLSDLPLVASAPECMSEKALAIGSWAV
TIGLPTHVGSVPPVIGSQIVTKLVTETAKDLVGGYFIVDTDPKSAGDKLY
AAIQERRAGL
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 chain1jqk Chain D Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jqk Life on carbon monoxide: X-ray structure of Rhodospirillum rubrum Ni-Fe-S carbon monoxide dehydrogenase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H265 Y317 C338 G450 C451 C481 C531 S566
Binding residue
(residue number reindexed from 1)		H238 Y290 C311 G423 C424 C454 C504 S539
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:0008198 ferrous iron binding
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0043885 anaerobic carbon-monoxide dehydrogenase activity
GO:0046872 metal ion binding
GO:0050418 hydroxylamine reductase activity
GO:0051538 3 iron, 4 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
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jqk, PDBe:1jqk, PDBj:1jqk
PDBsum1jqk
PubMed11593006
UniProtP31896|COOS_RHORU Carbon monoxide dehydrogenase (Gene Name=cooS)

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