Structure of PDB 6vx1 Chain A Binding Site BS01

Receptor Information
>6vx1 Chain A (length=623) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTIRSRSIWDDAHAMLEKAKAEGISTVWDRAAEQTPKFGELGTCCRNCIM
GPCRIANRKDGKMRLGVCGADADVIVARNFGRFIAGGAAGHSDHGRDLIE
TLEAVAEGKAPGYTIRDVAKLRRIAAELGVADAATRPAHDVAADLVTICY
NDFGSRRNALAFLARAPQVRRDLWQRLGMTPRGVDREIAEMMHRTHMGCD
NDHTSLLVHAARTALADGWGGSMIGTELSDILFGTPRPRQSTVNLGVLRK
DAVNILVHGHNPVVSEMILAATREPAVRQAAQDAGAADINVAGLCCTGNE
LLMRQGIPMAGNHLMTELAIVTGAADAIVADYQCIMPSLVQIAACYHTRF
VTTSPKGRFTGATHVEVHPHNAQERCREIVMLAIDAYTRRDPARVDIPSQ
PVSIMSGFSNEAILEALGGTPKPLIDAVVAGQIRGFVGIVGCNNPKIRQD
SANVTLTRELIRRDIMVLATGCVTTAAGKAGLLVPEAASKAGEGLAAVCR
SLGVPPVLHMGSCVDNSRILQLCALLATTLGVDISDLPVGASSPEWYSEK
AAAIAMYAVASGIPTHLGLPPNILGSENVTAMALHGLQDVVGAAFMVEPD
PVKAADMLEAHIVARRARLGLTS
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 chain6vx1 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vx1 The Solvent-Exposed Fe-S D-Cluster Contributes to Oxygen-Resistance inDesulfovibrio vulgarisNi-Fe Carbon Monoxide Dehydrogenase.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		C51 C54 G57 C59 V73 C74 R84 M203
Binding residue
(residue number reindexed from 1)		C45 C48 G51 C53 V67 C68 R78 M197
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:6vx1, PDBe:6vx1, PDBj:6vx1
PDBsum6vx1
PubMed32655979
UniProtQ72A99

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