Structure of PDB 5dxg Chain B Binding Site BS02
Receptor Information
>5dxg Chain B (length=222) Species:
9606
(Homo sapiens) [
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LSLTADQMVSALLDAEPPILYSEFSEASMMGLLTNLADRELVHMINWAKR
VPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRN
QGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGYTDHIH
RVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLY
SMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand ID
EST
InChI
InChI=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
InChIKey
VOXZDWNPVJITMN-ZBRFXRBCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341
C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04
Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C
Formula
C18 H24 O2
Name
ESTRADIOL
ChEMBL
CHEMBL135
DrugBank
DB00783
ZINC
ZINC000013520815
PDB chain
5dxg Chain B Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
5dxg
Stapled Peptides with gamma-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction.
Resolution
1.86 Å
Binding residue
(original residue number in PDB)
E353 F404 H524
Binding residue
(residue number reindexed from 1)
E40 F91 H198
Annotation score
4
Binding affinity
BindingDB: IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:5dxg
,
PDBe:5dxg
,
PDBj:5dxg
PDBsum
5dxg
PubMed
26928945
UniProt
P03372
|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)
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