Structure of PDB 3vw1 Chain B Binding Site BS01

Receptor Information
>3vw1 Chain B (length=184) Species: 588858 (Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINT
LYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIR
QLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLA
LAETTMDFAARDPARAGEYIALGFEAMWRALTRE
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 chain3vw1 Chain B Residue 301 [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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PDB3vw1 The crystal structure of multidrug-resistance regulator RamR with multiple drugs
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Y59 L66 M70 I88 S91 Y92 I106 L130 F155
Binding residue
(residue number reindexed from 1)		Y52 L59 M63 I81 S84 Y85 I99 L123 F148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.67,Kd=21.2uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3vw1, PDBe:3vw1, PDBj:3vw1
PDBsum3vw1
PubMed23800819
UniProtA0A0F6AY66

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