Structure of PDB 1u9e Chain A Binding Site BS02

Receptor Information
>1u9e Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSSSR
KLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGME
HLLNMKCKNVVPVYDLLLEMLNA
Ligand information
Ligand ID397
InChIInChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
InChIKeySNNNDCMXZYWCCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc3cc(ccc3o2)O)O
CACTVS 3.341Oc1ccc(cc1)c2oc3ccc(O)cc3c2
ACDLabs 10.04Oc3ccc(c2oc1ccc(O)cc1c2)cc3
FormulaC14 H10 O3
Name2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
ChEMBLCHEMBL367588
DrugBankDB07032
ZINCZINC000003816519
PDB chain1u9e 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

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PDB1u9e Structure-Based Design Of Estrogen Receptor-beta Selective Ligands
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E305 L339 H475
Binding residue
(residue number reindexed from 1)		E43 L77 H201
Annotation score1
Binding affinityMOAD: ic50=5.7nM
PDBbind-CN: -logKd/Ki=8.24,IC50=5.7nM
BindingDB: IC50=6nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor 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:1u9e, PDBe:1u9e, PDBj:1u9e
PDBsum1u9e
PubMed15548008
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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