Structure of PDB 2uxi Chain B Binding Site BS01

Receptor Information
>2uxi Chain B (length=205) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEEAQETRAQIIEAAERAFYKRGVARTTLADIAELAGVTRGAIYWHFNNK
AELVQALLDSLHETHDHLARASESEDEVDPLGCMRKLLLQVFNELVLDAR
TRRINEILHHKCEFTDDMCEIRQQRQSAVLDCHKGITLALANAVRRGQLP
GELDAERAAVAMFAYVDGLIRRWLLLPDSVDLLGDVEKWVDTGLDMLRLS
PALRK
Ligand information
Ligand IDG50
InChIInChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
InChIKeyVGEREEWJJVICBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC(=O)c2c(cc(cc2O)O)O)O
ACDLabs 10.04O=C(c1c(O)cc(O)cc1O)CCc2ccc(O)cc2
FormulaC15 H14 O5
Name3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE
ChEMBLCHEMBL45068
DrugBankDB07810
ZINCZINC000000047553
PDB chain2uxi Chain B Residue 1211 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2uxi Crystal Structures of Multidrug Binding Protein Ttgr in Complex with Antibiotics and Plant Antimicrobials.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L66 R130 D172
Binding residue
(residue number reindexed from 1)		L61 R125 D167
Annotation score1
Binding affinityMOAD: Kd=0.05uM
PDBbind-CN: -logKd/Ki=7.30,Kd=0.05uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0001217 DNA-binding transcription repressor activity
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
Cellular Component
GO:0032993 protein-DNA complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2uxi, PDBe:2uxi, PDBj:2uxi
PDBsum2uxi
PubMed17466326
UniProtQ9AIU0|TTGR_PSEPT HTH-type transcriptional regulator TtgR (Gene Name=ttgR)

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