Structure of PDB 1u3r Chain B Binding Site BS02

Receptor Information
>1u3r Chain B (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
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSSSR
KLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGME
HLLNMKCKNVVPVYDLLLEMLNAHVLR
Ligand information
Ligand ID338
InChIInChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,19-20H
InChIKeyJHOZVRGNIYFYHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc2nc(oc2c1)c3cccc4c(O)cccc34
ACDLabs 10.04n1c4ccc(O)cc4oc1c3c2cccc(O)c2ccc3
OpenEye OEToolkits 1.5.0c1cc2c(cccc2O)c(c1)c3nc4ccc(cc4o3)O
FormulaC17 H11 N O3
Name2-(5-HYDROXY-NAPHTHALEN-1-YL)-1,3-BENZOOXAZOL-6-OL
ChEMBLCHEMBL185918
DrugBankDB07009
ZINCZINC000003817711
PDB chain1u3r 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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PDB1u3r Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		L298 E305 L339 F356 H475 L476
Binding residue
(residue number reindexed from 1)		L36 E43 L77 F94 H201 L202
Annotation score1
Binding affinityMOAD: ic50=5nM
BindingDB: IC50=5nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1u3r, PDBe:1u3r, PDBj:1u3r
PDBsum1u3r
PubMed15456246
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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