Structure of PDB 5toa Chain A Binding Site BS01

Receptor Information
>5toa Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSPEQLVLTLLEAEPPHVLISRPAPFTEASMMMSLTKLADKELVHMISW
AKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVL
DRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYD
SSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNK
GMEHLLNMKCKNVVPVYDLLLEMLNAHVLR
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 chain5toa Chain A Residue 601 [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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PDB5toa An alternative conformation of ER beta bound to estradiol reveals H12 in a stable antagonist position.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L298 E305 M336 F356 G472 H475 L476
Binding residue
(residue number reindexed from 1)		L36 E43 M74 F94 G201 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:5toa, PDBe:5toa, PDBj:5toa
PDBsum5toa
PubMed28615710
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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