Structure of PDB 3btj Chain B Binding Site BS01

Receptor Information
>3btj Chain B (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
EILNIEQSKWQEQWKKEQIKAKTNREKFYLYNELSLTTEYYYPLQNAIIE
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 chain3btj 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3btj QacR-cation recognition is mediated by a redundancy of residues capable of charge neutralization
Resolution2.98 Å
Binding residue
(original residue number in PDB)		N97 I100 T161 F162
Binding residue
(residue number reindexed from 1)		N96 I99 T160 F161
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.62,Kd=2.4uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3btj, PDBe:3btj, PDBj:3btj
PDBsum3btj
PubMed18616285
UniProtP0A0N3|QACR_STAAM HTH-type transcriptional regulator QacR (Gene Name=qacR)

[Back to BioLiP]