Structure of PDB 5dks Chain A Binding Site BS02
Receptor Information
>5dks Chain A (length=225) Species:
9606
(Homo sapiens) [
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SLALSLTADQMVSALLDAEPPILYSEPFSEASMMGLLTNLADRELVHMIN
WAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLL
LDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVY
TFEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMVPLSDLLLEMLDAHR
Ligand information
Ligand ID
5C6
InChI
InChI=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
InChIKey
DUNBTGNJKIWECA-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5
ACDLabs 12.01
CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O
OpenEye OEToolkits 1.9.2
CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5
Formula
C32 H27 N O2
Name
4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol
ChEMBL
DrugBank
ZINC
ZINC000584904775
PDB chain
5dks Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
5dks
Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution
2.6 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 score
1
Enzymatic activity
Enzyme Commision number
?
External links
PDB
RCSB:5dks
,
PDBe:5dks
,
PDBj:5dks
PDBsum
5dks
PubMed
27107013
UniProt
P03372
|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)
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