Structure of PDB 3ols Chain B Binding Site BS02

Receptor Information
>3ols Chain B (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWA
KKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLD
RDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPL
VTAKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNK
GMEHLLNMKCKNVVPVYDLLLEML
Ligand information
Ligand IDEST
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyVOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
FormulaC18 H24 O2
NameESTRADIOL
ChEMBLCHEMBL135
DrugBankDB00783
ZINCZINC000013520815
PDB chain3ols Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ols Synthesis and crystal structure of a phosphorylated estrogen receptor ligand binding domain.
Resolution2.2 Å
Binding residue
(original residue number in PDB)
L298 E305 M336 L339 L343 F356 I373 H475 L476
Binding residue
(residue number reindexed from 1)
L35 E42 M73 L76 L80 F93 I110 H204 L205
Annotation score4
Binding affinityBindingDB: IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM
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:3ols, PDBe:3ols, PDBj:3ols
PDBsum3ols
PubMed20922740
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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