Structure of PDB 1jup Chain A Binding Site BS01

Receptor Information
>1jup 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 IDMGR
InChIInChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
InChIKeyVFCNQNZNPKRXIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3
ACDLabs 10.04C(=C1\C=C/C(=[N+](/C)C)C=C1)(\c2ccccc2)c3ccc(N(C)C)cc3
FormulaC23 H25 N2
NameMALACHITE GREEN
ChEMBLCHEMBL1181633
DrugBankDB03895
ZINCZINC000003953819
PDB chain1jup 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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PDB1jup Structural mechanisms of QacR induction and multidrug recognition.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		E90 Q96 Y103 E120 Y123 I124 A153 N154 N157
Binding residue
(residue number reindexed from 1)		E89 Q95 Y102 E119 Y122 I123 A152 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:1jup, PDBe:1jup, PDBj:1jup
PDBsum1jup
PubMed11739955
UniProtP0A0N4|QACR_STAAU HTH-type transcriptional regulator QacR (Gene Name=qacR)

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