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 ID

PRL

InChI

InChI=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

InChIKey

WDVSHHCDHLJJJR-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04	n1c3c(cc2c1cc(N)cc2)ccc(c3)N
CACTVS 3.341	Nc1ccc2cc3ccc(N)cc3nc2c1
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc3ccc(cc3n2)N)N

Formula

C13 H11 N3

Name

PROFLAVIN

PDB chain

1qvu 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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Structure summary

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PDB	1qvu Structural mechanism of the simultaneous binding of two drugs to a multidrug-binding protein
Resolution	2.96 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 score	1
Binding affinity	PDBbind-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
PDBsum	1qvu
PubMed	15257299
UniProt	P0A0N4\|QACR_STAAU HTH-type transcriptional regulator QacR (Gene Name=qacR)

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