Structure of PDB 1u3s Chain A Binding Site BS02

Receptor Information
>1u3s Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYA
DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASN
KGMEHLLNMKCKNVVPVYDLLLEMLNA
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 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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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)		E305 L339 M340 F356 I376 G472 H475
Binding residue
(residue number reindexed from 1)		E43 L77 M78 F94 I114 G202 H205
Annotation score1
Binding affinityMOAD: ic50=1.4nM
PDBbind-CN: -logKd/Ki=8.85,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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