Structure of PDB 5dkb Chain A Binding Site BS02

Receptor Information
>5dkb Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADREL
VHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLF
APNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILL
NSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHI
RHMSNKGMEHLYSMKCPLSDLLLEMLDAHR
Ligand information
Ligand ID5C9
InChIInChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3
InChIKeyRKDXQYHEHNCBQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC\C(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
CACTVS 3.385CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4
OpenEye OEToolkits 1.9.2CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C
FormulaC29 H27 N O2
Name4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol
ChEMBL
DrugBank
ZINCZINC000584904881
PDB chain5dkb 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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PDB5dkb Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M343 T347 A350 E353 L387 G420 M421 G521 H524 L525 M528
Binding residue
(residue number reindexed from 1)		M39 T43 A46 E49 L83 G116 M117 G207 H210 L211 M214
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dkb, PDBe:5dkb, PDBj:5dkb
PDBsum5dkb
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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