Structure of PDB 6b6w Chain A Binding Site BS04

Receptor Information
>6b6w Chain A (length=626) Species: 881 (Nitratidesulfovibrio vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKTIRSRSIWDDAHAMLEKAKAEGISTVWDRAAEQTPACKFCELGTTCRN
CIMGPCRIANRKDGKMRLGVCGADADVIVARNFGRFIAGGAAGHSDHGRD
LIETLEAVAEGKAPGYTIRDVAKLRRIAAELGVADAATRPAHDVAADLVT
ICYNDFGSRRNALAFLARAPQVRRDLWQRLGMTPRGVDREIAEMMHRTHM
GCDNDHTSLLVHAARTALADGWGGSMIGTELSDILFGTPRPRQSTVNLGV
LRKDAVNILVHGHNPVVSEMILAATREPAVRQAAQDAGAADINVAGLCCT
GNELLMRQGIPMAGNHLMTELAIVTGAADAIVADYQCIMPSLVQIAACYH
TRFVTTSPKGRFTGATHVEVHPHNAQERCREIVMLAIDAYTRRDPARVDI
PSQPVSIMSGFSNEAILEALGGTPKPLIDAVVAGQIRGFVGIVGCNNPKI
RQDSANVTLTRELIRRDIMVLATGCVTTAAGKAGLLVPEAASKAGEGLAA
VCRSLGVPPVLHMGSCVDNSRILQLCALLATTLGVDISDLPVGASSPEWY
SEKAAAIAMYAVASGIPTHLGLPPNILGSENVTAMALHGLQDVVGAAFMV
EPDPVKAADMLEAHIVARRARLGLTS
Ligand information
Ligand IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6b6w Chain B Residue 701 [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)		C42 C45 T50 R60
Binding residue
(residue number reindexed from 1)		C39 C42 T47 R57
Annotation score3
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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