Structure of PDB 7qu3 Chain A Binding Site BS02

Receptor Information
>7qu3 Chain A (length=279) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVKKWECTVESNPNVATFIKELTLRLPDGESVDFRAGGYVQLECPPHVV
EYKDFDIQPEYRGDWDKFNMWRYVSKVDETVIRAYSMANYPEEQGVVKFN
IRIASPPPGSDLPPGQMSSWVFNLKPGDKVTVYGPFGEFFAKDTEAEMVF
IGGGAGMAPMRSHIFDQLRRLKSNRKISFWYGARSLREAFYTEEYDQLQA
ENPNFQWHLALSDPQPEDNWTGLTGFIHNVLFENYLKDHPAPEDCEFYMC
GPPMMNAAVIKMLTDLGVERENILLDDFG
Ligand information
Ligand IDRYM
InChIInChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2
InChIKeyKZMYEQMVROHICO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#Cc1ccc(Cn2cnc3ccccc23)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ncn2Cc3ccc(cc3)C#N
FormulaC15 H11 N3
Name4-(benzimidazol-1-ylmethyl)benzenecarbonitrile
ChEMBL
DrugBank
ZINCZINC000000419911
PDB chain7qu3 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qu3 Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R229 G281 G309 F353 I354 P379 M382
Binding residue
(residue number reindexed from 1)		R102 G154 G182 F226 I227 P252 M255
Annotation score1
Enzymatic activity
Enzyme Commision number 7.2.1.1: NADH:ubiquinone reductase (Na(+)-transporting).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006814 sodium ion transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qu3, PDBe:7qu3, PDBj:7qu3
PDBsum7qu3
PubMed35234147
UniProtQ02PF8|NQRF_PSEAB Na(+)-translocating NADH-quinone reductase subunit F (Gene Name=nqrF)

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