Structure of PDB 7qty Chain A Binding Site BS02

Receptor Information
>7qty Chain A (length=279) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPVKKWECEVISNDNKATFIKELKLRIPEGEVVPFRAGGYIQIECPPHKV
AYADFDVPDEYRSDWDKFNLFRYVSEVKEPTLRAYSMANYPEEKGIIMLN
VRIATPPPKIPDAPPGIMSSYIWSLKPGDKVTISGPFGEFFAKETDAEMV
FIGGGAGMAPMRSHIFDQLKRLHSTRKISFWYGARSLREMFYDEEFEQLA
RDNPNFTFHVALSDPLPEDNWTGHTGFIHNVLYENYLRDHPAPEDCEFYM
CGPPVMNAAVIKMLKDLGVEDENILLDDF
Ligand information
Ligand IDF0R
InChIInChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)
InChIKeyMHRQBOZRJSWRDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1NC(=S)NCc2ccco2
CACTVS 3.385Cc1ccccc1NC(=S)NCc2occc2
FormulaC13 H14 N2 O S
Name1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
ChEMBLCHEMBL1363533
DrugBank
ZINCZINC000008683551
PDB chain7qty Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qty Fast fragment- and compound-screening pipeline at the Swiss Light Source.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		A310 R311 S339 F353 H355 V381 M382
Binding residue
(residue number reindexed from 1)		A184 R185 S213 F227 H229 V255 M256
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:7qty, PDBe:7qty, PDBj:7qty
PDBsum7qty
PubMed35234147
UniProtA6T526|NQRF_KLEP7 Na(+)-translocating NADH-quinone reductase subunit F (Gene Name=nqrF)

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