Structure of PDB 2i0g Chain B Binding Site BS01

Receptor Information
>2i0g Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDALSPEQLVLTLLEAEPPHVLISRPASMMMSLTKLADKELVHMISWAKK
IPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRD
EGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVS
SRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKG
MEHLLNMKVPVYDLLLEMLNAH
Ligand information
Ligand IDI0G
InChIInChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
InChIKeyXIESSJVMWNJCGZ-VKJFTORMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C3CCCC3c4cc(ccc4O2)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4O2)O)O
CACTVS 3.341Oc1ccc(cc1)[CH]2Oc3ccc(O)cc3[CH]4CCC[CH]24
CACTVS 3.341Oc1ccc(cc1)[C@@H]2Oc3ccc(O)cc3[C@@H]4CCC[C@H]24
ACDLabs 10.04Oc1ccc(cc1)C4Oc2c(cc(O)cc2)C3CCCC34
FormulaC18 H18 O3
Name(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL
ChEMBLCHEMBL278703
DrugBankDB07933
ZINCZINC000012353762
PDB chain2i0g Chain B Residue 1 [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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PDB2i0g Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M295 E305 M336 I376 H475 L476
Binding residue
(residue number reindexed from 1)		M30 E40 M71 I111 H203 L204
Annotation score1
Binding affinityMOAD: Ki=0.19nM
BindingDB: Ki=0.19nM,EC50=0.66nM
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:2i0g, PDBe:2i0g, PDBj:2i0g
PDBsum2i0g
PubMed17034120
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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