Structure of PDB 1u3s Chain B Binding Site BS02

Receptor Information
>1u3s Chain B (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 ID797
InChIInChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
InChIKeyLCGSYJVWLGYWTD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc2c(onc2c3ccc4cc(O)ccc4c3)c1
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)O)c3c4ccc(cc4on3)O
ACDLabs 10.04Oc4ccc3cc(c2noc1cc(O)ccc12)ccc3c4
FormulaC17 H11 N O3
Name3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
ChEMBLCHEMBL187105
DrugBankDB07236
ZINCZINC000013583568
PDB chain1u3s Chain B Residue 202 [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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PDB1u3s Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M295 E305 L339 M340 L343 F356 I376 H475 L476
Binding residue
(residue number reindexed from 1)		M33 E43 L77 M78 L81 F94 I114 H201 L202
Annotation score1
Binding affinityMOAD: ic50=1.4nM
BindingDB: IC50=1.4nM
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:1u3s, PDBe:1u3s, PDBj:1u3s
PDBsum1u3s
PubMed15456246
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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