Structure of PDB 5dke Chain B Binding Site BS02

Receptor Information
>5dke Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMVVPLSDLLLEMLDAHRLHAPTS
Ligand information
Ligand ID5C8
InChIInChI=1S/C25H20O2/c1-17(21-7-6-18-4-2-3-5-22(18)16-21)25(19-8-12-23(26)13-9-19)20-10-14-24(27)15-11-20/h2-16,26-27H,1H3
InChIKeyZLQRWQFKXZMTRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C/C(c1cc2c(cc1)cccc2)=C(/c3ccc(cc3)O)c4ccc(O)cc4
CACTVS 3.385CC(c1ccc2ccccc2c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3ccc4ccccc4c3
FormulaC25 H20 O2
Name4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol
ChEMBL
DrugBank
ZINCZINC000584905062
PDB chain5dke Chain B 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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PDB5dke Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M343 L346 A350 E353 L387 F404 E419 M421 I424 G521 H524 L525
Binding residue
(residue number reindexed from 1)		M39 L42 A46 E49 L83 F100 E115 M117 I120 G206 H209 L210
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dke, PDBe:5dke, PDBj:5dke
PDBsum5dke
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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