Structure of PDB 1rpw Chain B Binding Site BS01

Receptor Information
>1rpw 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
EILNIEESKWQEQWKKEQIKAKTNREKFYLYNELSLTTEYYYPLQNAIIE
FYTEYYKTNSINEKMNKLENKYIDAYHVIFKEGNLNGEWSINDVNAVSKI
AANAVNGIVTFTHEQNINERIKLMNKFSQIFLNGLS
Ligand information
Ligand IDDID
InChIInChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)
InChIKeyOQLKNTOKMBVBKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N
CACTVS 3.341NC(=N)c1ccc(OCCCCCCOc2ccc(cc2)C(N)=N)cc1
ACDLabs 10.04O(c1ccc(cc1)C(=[N@H])N)CCCCCCOc2ccc(C(=[N@H])N)cc2
FormulaC20 H26 N4 O2
Name4,4'[1,6-HEXANEDIYLBIS(OXY)]BISBENZENECARBOXIMIDAMIDE
ChEMBLCHEMBL25105
DrugBankDB03808
ZINCZINC000001705403
PDB chain1rpw Chain B Residue 193 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rpw Crystal structures of QacR-diamidine complexes reveal additional multidrug-binding modes and a novel mechanism of drug charge neutralization.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W61 Q64 Y93 E120 N154 N157
Binding residue
(residue number reindexed from 1)		W60 Q63 Y92 E119 N153 N156
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:1rpw, PDBe:1rpw, PDBj:1rpw
PDBsum1rpw
PubMed14726520
UniProtP0A0N4|QACR_STAAU HTH-type transcriptional regulator QacR (Gene Name=qacR)

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