Structure of PDB 1u3q Chain C Binding Site BS01

Receptor Information
>1u3q Chain C (length=226) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYD
SSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNK
GMEHLLNMKCKNVVPVYDLLLEMLNA
Ligand information
Ligand ID272
InChIInChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
InChIKeyNBTXJDAHLMMIGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)onc2c3ccc(cc3O)O
ACDLabs 10.04n2oc1cc(O)ccc1c2c3ccc(O)cc3O
CACTVS 3.341Oc1ccc(c(O)c1)c2noc3cc(O)ccc23
FormulaC13 H9 N O4
Name4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
ChEMBLCHEMBL360410
DrugBankDB06937
ZINCZINC000013583538
PDB chain1u3q Chain C Residue 501 [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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PDB1u3q Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E305 M340 L343 F356 H475
Binding residue
(residue number reindexed from 1)		E43 M78 L81 F94 H204
Annotation score1
Binding affinityMOAD: ic50=3.5nM
BindingDB: IC50=3.5nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1u3q, PDBe:1u3q, PDBj:1u3q
PDBsum1u3q
PubMed15456246
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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