Structure of PDB 5dkg Chain A Binding Site BS02

Receptor Information
>5dkg Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRE
LVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLL
FAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIIL
LNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCPLSDLLLEMLDAHR
Ligand information
Ligand ID5C7
InChIInChI=1S/C25H26O2/c1-17(18-5-11-21(12-6-18)25(2,3)4)24(19-7-13-22(26)14-8-19)20-9-15-23(27)16-10-20/h5-16,26-27H,1-4H3
InChIKeyCLHRGZJEUJPOLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(c1ccc(cc1)C(C)(C)C)=C(c2ccc(O)cc2)c3ccc(O)cc3
ACDLabs 12.01C/C(c1ccc(cc1)C(C)(C)C)=C(/c2ccc(cc2)O)c3ccc(O)cc3
OpenEye OEToolkits 1.9.2CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3ccc(cc3)C(C)(C)C
FormulaC25 H26 O2
Name4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol
ChEMBL
DrugBank
ZINCZINC000584904769
PDB chain5dkg 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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PDB5dkg Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		T347 A350 E353 L387 F404 M421 H524
Binding residue
(residue number reindexed from 1)		T44 A47 E50 L84 F101 M118 H211
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dkg, PDBe:5dkg, PDBj:5dkg
PDBsum5dkg
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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