Structure of PDB 5dks Chain A Binding Site BS02

Receptor Information
>5dks Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEPFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TFEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMVPLSDLLLEMLDAHR
Ligand information
Ligand ID5C6
InChIInChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3
InChIKeyDUNBTGNJKIWECA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
ACDLabs 12.01CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O
OpenEye OEToolkits 1.9.2CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5
FormulaC32 H27 N O2
Name4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
ChEMBL
DrugBank
ZINCZINC000584904775
PDB chain5dks 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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PDB5dks Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)
M342 M343 L346 T347 A350 E353 L387 G415 V418 M421 I424 F425 G521 L525
Binding residue
(residue number reindexed from 1)
M33 M34 L37 T38 A41 E44 L78 G106 V109 M112 I115 F116 G203 L207
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dks, PDBe:5dks, PDBj:5dks
PDBsum5dks
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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