Structure of PDB 1jtx Chain A Binding Site BS01

Receptor Information
>1jtx 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 IDCVI
InChIInChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1
InChIKeyLGLFFNDHMLKUMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C
ACDLabs 10.04C(=C1/C=C\C(=[N+](/C)C)C=C1)(\c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
FormulaC25 H30 N3
NameCRYSTAL VIOLET
ChEMBLCHEMBL459265
DrugBankDB00406
ZINCZINC000013763987
PDB chain1jtx Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jtx Structural mechanisms of QacR induction and multidrug recognition.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		W61 E90 Y93 Y103 E120 Y123 I124 N157 T161
Binding residue
(residue number reindexed from 1)		W60 E89 Y92 Y102 E119 Y122 I123 N156 T160
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:1jtx, PDBe:1jtx, PDBj:1jtx
PDBsum1jtx
PubMed11739955
UniProtP0A0N4|QACR_STAAU HTH-type transcriptional regulator QacR (Gene Name=qacR)

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