Structure of PDB 1qvu Chain A Binding Site BS02

Receptor Information
>1qvu Chain A (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 IDPRL
InChIInChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
InChIKeyWDVSHHCDHLJJJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c3c(cc2c1cc(N)cc2)ccc(c3)N
CACTVS 3.341Nc1ccc2cc3ccc(N)cc3nc2c1
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)N)N
FormulaC13 H11 N3
NamePROFLAVIN
ChEMBLCHEMBL55400
DrugBankDB01123
ZINCZINC000003775644
PDB chain1qvu Chain A Residue 196 [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)
E58 T89 E90 Y93 Y103
Binding residue
(residue number reindexed from 1)
E57 T88 E89 Y92 Y102
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.46,Kd=35uM
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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