Structure of PDB 6dc2 Chain C Binding Site BS01

Receptor Information
>6dc2 Chain C (length=623) Species: 881 (Nitratidesulfovibrio vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTIRSRSIWDDAHAMLEKAKAEGISTVWDRAAEQTPACKFCELGTTCRNC
IMGPCRIANRKDGKMRLGVCGADADVIVARNFGRFIAGGAAGHSDHGRDL
IETLEAVAEGKAPGYTIRDVAKLRRIAAELGVADAATRPAHDVAADLVTI
CYNDFGSRRNALAFLARAPQVRRDLWQRLGMTPRGVDREIAEMMHRTHMG
CDNDHTSLLVHAARTALADGWGGSMIGTELSDILFGTPRPRQSTVNLGVL
RKDAVNILVHGHNPVVSEMILAATREPAVRQAAQDAGAADINVAGLSCTG
NELLMRQGIPMAGNHLMTELAIVTGAADAIVADYQCIMPSLVQIAACYHT
RFVTTSPKGRFTGATHVEVHPHNAQERCREIVMLAIDAYTRRDPARVDIP
SQPVSIMSGFSNEAILEALGGTPKPLIDAVVAGQIRGFVGIVGCNNPKIR
QDSANVTLTRELIRRDIMVLATGCVTTAAGKAGLLVPEAASKAGEGLAAV
CRSLGVPPVLHMGSCVDNSRILQLCALLATTLGVDISDLPVGASSPEWYS
EKAAAIAMYAVASGIPTHLGLPPNILGSENVTAMALHGLQDVVGAAFMVE
PDPVKAADMLEAHIVARRARLGL
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 chain6dc2 Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dc2 Redox-dependent rearrangements of the NiFeS cluster of carbon monoxide dehydrogenase.
Resolution1.992 Å
Binding residue
(original residue number in PDB)		C51 C54 M56 G57 C59 V73 C74 R84 M203
Binding residue
(residue number reindexed from 1)		C47 C50 M52 G53 C55 V69 C70 R80 M199
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:6dc2, PDBe:6dc2, PDBj:6dc2
PDBsum6dc2
PubMed30277213
UniProtQ72A99

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