Structure of PDB 1qvu Chain B Binding Site BS01

Receptor Information
>1qvu Chain B (length=186) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLKDKILGVAKELFIKNGYNATTTGEIVKLSESSKGNLYYHFKTKENLFL
EILNIEESKWQEQWKKEQIKCKTNREKFYLYNELSLTTEYYYPLQNAIIE
FYTEYYKTNSINEKMNKLENKYIDAYHVIFKEGNLNGEWSINDVNAVSKI
AANAVNGIVTFTHEQNINERIKLMNKFSQIFLNGLS
Ligand information
Ligand IDET
InChIInChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
InChIKeyQTANTQQOYSUMLC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N
CACTVS 3.341CC[n+]1c2cc(N)ccc2c3ccc(N)cc3c1c4ccccc4
ACDLabs 10.04c4c3c1ccc(cc1c(c2ccccc2)[n+](c3cc(N)c4)CC)N
FormulaC21 H20 N3
NameETHIDIUM
ChEMBLCHEMBL48166
DrugBankDB17031
ZINCZINC000000119632
PDB chain1qvu Chain A Residue 195 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qvu Structural mechanism of the simultaneous binding of two drugs to a multidrug-binding protein
Resolution2.96 Å
Binding residue
(original residue number in PDB)		N97 F162
Binding residue
(residue number reindexed from 1)		N96 F161
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0045892 negative regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:1qvu, PDBe:1qvu, PDBj:1qvu
PDBsum1qvu
PubMed15257299
UniProtP0A0N4|QACR_STAAU HTH-type transcriptional regulator QacR (Gene Name=qacR)

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