Structure of PDB 6b6w Chain B Binding Site BS02

Receptor Information
>6b6w Chain B (length=628) Species: 881 (Nitratidesulfovibrio vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSKTIRSRSIWDDAHAMLEKAKAEGISTVWDRAAEQTPACKFCELGTTC
RNCIMGPCRIANRKDGKMRLGVCGADADVIVARNFGRFIAGGAAGHSDHG
RDLIETLEAVAEGKAPGYTIRDVAKLRRIAAELGVADAATRPAHDVAADL
VTICYNDFGSRRNALAFLARAPQVRRDLWQRLGMTPRGVDREIAEMMHRT
HMGCDNDHTSLLVHAARTALADGWGGSMIGTELSDILFGTPRPRQSTVNL
GVLRKDAVNILVHGHNPVVSEMILAATREPAVRQAAQDAGAADINVAGLC
CTGNELLMRQGIPMAGNHLMTELAIVTGAADAIVADYQCIMPSLVQIAAC
YHTRFVTTSPKGRFTGATHVEVHPHNAQERCREIVMLAIDAYTRRDPARV
DIPSQPVSIMSGFSNEAILEALGGTPKPLIDAVVAGQIRGFVGIVGCNNP
KIRQDSANVTLTRELIRRDIMVLATGCVTTAAGKAGLLVPEAASKAGEGL
AAVCRSLGVPPVLHMGSCVDNSRILQLCALLATTLGVDISDLPVGASSPE
WYSEKAAAIAMYAVASGIPTHLGLPPNILGSENVTAMALHGLQDVVGAAF
MVEPDPVKAADMLEAHIVARRARLGLTS
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6b6w Chain B Residue 702 [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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PDB6b6w Redox-dependent rearrangements of the NiFeS cluster of carbon monoxide dehydrogenase.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		C51 C54 G57 C59 V73 C74 R84 M203
Binding residue
(residue number reindexed from 1)		C50 C53 G56 C58 V72 C73 R83 M202
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: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:6b6w, PDBe:6b6w, PDBj:6b6w
PDBsum6b6w
PubMed30277213
UniProtQ72A99

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