Structure of PDB 1x7j Chain B Binding Site BS02

Receptor Information
>1x7j Chain B (length=225) 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
MEHLLNMKCKNVVPVYDLLLEMLNA
Ligand information
Ligand IDGEN
InChIInChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChIKeyTZBJGXHYKVUXJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2=COc3cc(cc(c3C2=O)O)O)O
ACDLabs 10.04O=C1c3c(OC=C1c2ccc(O)cc2)cc(O)cc3O
CACTVS 3.341Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O
FormulaC15 H10 O5
NameGENISTEIN;
5,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;
4',5,7-TRIHYDROXYISOFLAVONE;
PRUNETOL;
GENISTEOL
ChEMBLCHEMBL44
DrugBankDB01645
ZINCZINC000018825330
PDB chain1x7j 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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PDB1x7j Understanding the Selectivity of Genistein for Human Estrogen Receptor-Beta Using X-Ray Crystallography and Computational Methods
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E305 L339 H475 L476
Binding residue
(residue number reindexed from 1)		E43 L77 H203 L204
Annotation score1
Binding affinityMOAD: ic50=9nM
BindingDB: IC50=10nM,EC50=28nM,Ki=24nM
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:1x7j, PDBe:1x7j, PDBj:1x7j
PDBsum1x7j
PubMed15576033
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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