Structure of PDB 1x76 Chain A Binding Site BS02

Receptor Information
>1x76 Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNA
Ligand information
Ligand ID697
InChIInChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
InChIKeyGGEKOZPXKBYLNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1)c2oc3c(cc(O)cc3C#N)c2
ACDLabs 10.04N#Cc3cc(O)cc1c3oc(c1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2cc3cc(cc(c3o2)C#N)O)O
FormulaC15 H9 N O3
Name5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE
ChEMBLCHEMBL363498
DrugBankDB07198
ZINCZINC000016051646
PDB chain1x76 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1x76 Structure-Based Design of Estrogen Receptor-Beta Selective Ligands
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M295 E305 L339 I376 H475 L476
Binding residue
(residue number reindexed from 1)		M33 E43 L77 I114 H203 L204
Annotation score1
Binding affinityMOAD: ic50=1.9nM
PDBbind-CN: -logKd/Ki=8.72,IC50=1.9nM
BindingDB: IC50=2.2nM
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:1x76, PDBe:1x76, PDBj:1x76
PDBsum1x76
PubMed15548008
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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