Structure of PDB 1x7b Chain A Binding Site BS02

Receptor Information
>1x7b Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMDS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKCKNVVPVYDLLLEMLNAHVL
Ligand information
Ligand ID041
InChIInChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
InChIKeyMQIMZDXIAHJKQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=Cc1cc(cc2c1oc(n2)c3ccc(c(c3)F)O)O
ACDLabs 10.04Fc3c(O)ccc(c1nc2cc(O)cc(c2o1)\C=C)c3
CACTVS 3.341Oc1cc(C=C)c2oc(nc2c1)c3ccc(O)c(F)c3
FormulaC15 H10 F N O3
Name2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL
ChEMBLCHEMBL450940
DrugBankDB06832
ZINCZINC000003817763
PDB chain1x7b 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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PDB1x7b Structure-Based Design of Estrogen Receptor-Beta Selective Ligands
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M295 E305 L339 M340 L343 I373 I376 H475 L476
Binding residue
(residue number reindexed from 1)		M33 E43 L77 M78 L81 I111 I114 H203 L204
Annotation score1
Binding affinityMOAD: ic50=4.1nM
PDBbind-CN: -logKd/Ki=8.39,IC50=4.1nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1x7b, PDBe:1x7b, PDBj:1x7b
PDBsum1x7b
PubMed15548008
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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