Structure of PDB 5dmc Chain B Binding Site BS02

Receptor Information
>5dmc Chain B (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCKVPLSDLLLEMLDAH
Ligand information
Ligand ID5DH
InChIInChI=1S/C21H15NO2/c22-14-20(15-4-2-1-3-5-15)21(16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h1-13,23-24H
InChIKeyPMKMHLVHNOXPOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)C(c2ccc(O)cc2)=C(C#N)c3ccccc3
ACDLabs 12.01N#C\C(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)C(=C(c2ccc(cc2)O)c3ccc(cc3)O)C#N
FormulaC21 H15 N O2
Name3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile
ChEMBLCHEMBL65053
DrugBank
ZINC
PDB chain5dmc 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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PDB5dmc Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.403 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 F404 M421 I424 G521 L525
Binding residue
(residue number reindexed from 1)		L41 T42 A45 E48 L82 F99 M113 I116 G207 L211
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dmc, PDBe:5dmc, PDBj:5dmc
PDBsum5dmc
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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