Structure of PDB 3bt9 Chain A Binding Site BS01

Receptor Information
>3bt9 Chain A (length=186) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLKDKILGVAKELFIKNGYNATTTGEIVKLSESSKGNLYYHFKTKENLFL
EILNIQESKWQEQWKKEQIKAKTNREKFYLYNELSLTTEYYYPLQNAIIE
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 chain3bt9 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3bt9 QacR-cation recognition is mediated by a redundancy of residues capable of charge neutralization
Resolution2.75 Å
Binding residue
(original residue number in PDB)		Q57 E58 W61 T89 Y93 Y103 Y107 E120
Binding residue
(residue number reindexed from 1)		Q56 E57 W60 T88 Y92 Y102 Y106 E119
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.71,Kd=1.95uM
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:3bt9, PDBe:3bt9, PDBj:3bt9
PDBsum3bt9
PubMed18616285
UniProtP0A0N3|QACR_STAAM HTH-type transcriptional regulator QacR (Gene Name=qacR)

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