Structure of PDB 3vw0 Chain B Binding Site BS01

Receptor Information
>3vw0 Chain B (length=185) 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]
EDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELIN
TLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAI
RQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFL
ALAETTMDFAARDPARAGEYIALGFEAMWRALTRE
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 chain3vw0 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vw0 The crystal structure of multidrug-resistance regulator RamR with multiple drugs
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M70 I88 Y92 A110 C134 D152 F155 L156
Binding residue
(residue number reindexed from 1)		M64 I82 Y86 A104 C128 D146 F149 L150
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3vw0, PDBe:3vw0, PDBj:3vw0
PDBsum3vw0
PubMed23800819
UniProtA0A0F6AY66

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