Structure of PDB 4j26 Chain B Binding Site BS02

Receptor Information
>4j26 Chain B (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMI
SWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL
VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSM
ADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHAS
NKGMEHLLNMKCKNVVPVYDLLLEMLNAH
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 chain4j26 Chain B Residue 600 [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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PDB4j26 Proline primed helix length as a modulator of the nuclear receptor-coactivator interaction
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L298 E305 M336 L339 F356 H475 L476
Binding residue
(residue number reindexed from 1)		L38 E45 M76 L79 F96 H206 L207
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:4j26, PDBe:4j26, PDBj:4j26
PDBsum4j26
PubMed23437920
UniProtQ92731|ESR2_HUMAN Estrogen receptor beta (Gene Name=ESR2)

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