Structure of PDB 1jt6 Chain A Binding Site BS01

Receptor Information
>1jt6 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
EILNIEESKWQEQWKKEQIKAKTNREKFYLYNELSLTTEYYYPLQNAIIE
FYTEYYKTNSINEKMNKLENKYIDAYHVIFKEGNLNGEWSINDVNAVSKI
AANAVNGIVTFTHEQNINERIKLMNKFSQIFLNGLS
Ligand information
Ligand IDDEQ
InChIInChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2
InChIKeyPCSWXVJAIHCTMO-UHFFFAOYSA-P
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
ACDLabs 10.04c12ccccc1c(cc([n+]2CCCCCCCCCC[n+]4c3ccccc3c(N)cc4C)C)N
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N
FormulaC30 H40 N4
NameDEQUALINIUM;
DEQUADIN
ChEMBLCHEMBL333826
DrugBankDB04209
ZINCZINC000001655706
PDB chain1jt6 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jt6 Structural mechanisms of QacR induction and multidrug recognition.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		E57 W61 T89 Y93 Y103 M116
Binding residue
(residue number reindexed from 1)		E56 W60 T88 Y92 Y102 M115
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:1jt6, PDBe:1jt6, PDBj:1jt6
PDBsum1jt6
PubMed11739955
UniProtP0A0N4|QACR_STAAU HTH-type transcriptional regulator QacR (Gene Name=qacR)

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