Structure of PDB 5dkb Chain B Binding Site BS02

Receptor Information
>5dkb Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELV
HMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFA
PNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLN
SGVYEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIR
HMSNKGMEHLYSMKCKNVPLSDLLLEMLDAHR
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 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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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 G521 H524 L525 M528
Binding residue
(residue number reindexed from 1)		M38 T42 A45 E48 G206 H209 L210 M213
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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