Structure of PDB 7tsj Chain A Binding Site BS03

Receptor Information
>7tsj Chain A (length=621) Species: 881 (Nitratidesulfovibrio vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSRSIWDDAHAMLEKAKAEGISTVWDRAAEQTPACKFCELGTTCRNCIMG
PCRIANRKDGKMRLGVCGADADVIVARNFGRFIAGGAAGHSDHGRDLIET
LEAVAEGKAPGYTIRDVAKLRRIAAELGVADAATRPAHDVAADLVTICYN
DFGSRRNALAFLARAPQVRRDLWQRLGMTPRGVDREIAEMMHRTHMGCDN
DHTSLLVHAARTALADGWGGSMIGTELSDILFGTPRPRQSTVNLGVLRKD
AVNILVHGHNPVVSEMILAATREPAVRQAAQDAGAADINVAGLCCTGNEL
LMRQGIPMAGNHLMTELAIVTGAADAIVADYQCIMPSLVQIAACYHTRFV
TTSPKGRFTGATHVEVHPHNAQERCREIVMLAIDAYTRRDPARVDIPSQP
VSIMSGFSNEAILEALGGTPKPLIDAVVAGQIRGFVGIVGCNNPKIRQDS
ANVTLTRELIRRDIMVLATGCVTTAAGKAGLLVPEAASKAGEGLAAVCRS
LGVPPVLHMGSCVDNSRILQLCALLATTLGVDISDLPVGASSPEWYSEKA
AAIAMYAVASGIPTHLGLPPNILGSENVTAMALHGLQDVVGAAFMVEPDP
VKAADMLEAHIVARRARLGLT
Ligand information
Ligand IDCUV
InChIInChI=1S/4Fe.Ni.4S
InChIKeyQGLWBXDZIHZONR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Ni].[Fe]S[Fe]1S[Fe]S[Fe]S1
OpenEye OEToolkits 2.0.6S1[Fe][S]2[Fe]1S[Fe]2S[Fe][Ni]
FormulaFe4 Ni S4
NameFe(4)-Ni(1)-S(4) cluster, oxidized;
C cluster, oxidized
ChEMBL
DrugBank
ZINC
PDB chain7tsj Chain A Residue 703 [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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PDB7tsj Visualizing the gas channel of a monofunctional carbon monoxide dehydrogenase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H266 C301 C302 H319 C340 G447 C448 G477 C478 C519 S554 K556
Binding residue
(residue number reindexed from 1)		H259 C294 C295 H312 C333 G440 C441 G470 C471 C512 S547 K549
Annotation score2
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:7tsj, PDBe:7tsj, PDBj:7tsj
PDBsum7tsj
PubMed35278753
UniProtQ72A99

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