Structure of PDB 3btc Chain A Binding Site BS01

Receptor Information
>3btc 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 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 chain3btc Chain A Residue 200 [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]
PDB3btc QacR-cation recognition is mediated by a redundancy of residues capable of charge neutralization
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W61 E90 Y103 E120 Y123 I124 A153 N154 N157
Binding residue
(residue number reindexed from 1)		W60 E89 Y102 E119 Y122 I123 A152 N153 N156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.75,Kd=1.77uM
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:3btc, PDBe:3btc, PDBj:3btc
PDBsum3btc
PubMed18616285
UniProtP0A0N3|QACR_STAAM HTH-type transcriptional regulator QacR (Gene Name=qacR)

[Back to BioLiP]