Structure of PDB 1u3q Chain B Binding Site BS01

Receptor Information

>1u3q 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]

DALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMI
SWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL
VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSM
DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASN
KGMEHLLNMKCKNVVPVYDLLLEMLNA

Ligand information

Ligand ID

272

InChI

InChI=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

InChIKey

NBTXJDAHLMMIGY-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc1O)onc2c3ccc(cc3O)O
ACDLabs 10.04	n2oc1cc(O)ccc1c2c3ccc(O)cc3O
CACTVS 3.341	Oc1ccc(c(O)c1)c2noc3cc(O)ccc23

Formula

C13 H9 N O4

Name

4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL

PDB chain

1u3q Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1u3q Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	E305 M340 H475 L476
Binding residue (residue number reindexed from 1)	E45 M80 H205 L206
Annotation score	1
Binding affinity	MOAD: 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
PDBsum	1u3q
PubMed	15456246
UniProt	Q92731\|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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