Structure of PDB 1x76 Chain B Binding Site BS02

Receptor Information
>1x76 Chain B (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 B Residue 202 [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)		E305 L339 I373 I376 F377 H475 L476
Binding residue
(residue number reindexed from 1)		E43 L77 I111 I114 F115 H203 L204
Annotation score1
Binding affinityMOAD: 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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