Structure of PDB 5dwg Chain A Binding Site BS02

Receptor Information
>5dwg 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]
SLALSLTADQMVSALLDAEPPILYSEFSEASMMGLLTNLADRELVHMINW
AKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLL
DRNQGKCVEMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTK
DHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGM
EHLYSMKCKNVPLSDLLLEMLDAHR
Ligand information
Ligand ID5G4
InChIInChI=1S/C20H17NO3/c1-13-4-2-3-5-18(13)21-20(14-6-8-15(22)9-7-14)17-11-10-16(23)12-19(17)24/h2-12,22-24H,1H3/b21-20+
InChIKeyVXKQHCLQGKBGDO-QZQOTICOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccccc1N=C(c2ccc(cc2)O)c3ccc(cc3O)O
CACTVS 3.385Cc1ccccc1N=C(c2ccc(O)cc2)c3ccc(O)cc3O
OpenEye OEToolkits 1.9.2Cc1ccccc1/N=C(\c2ccc(cc2)O)/c3ccc(cc3O)O
ACDLabs 12.01Oc3ccc(/C(c1c(cc(cc1)O)O)=N\c2c(C)cccc2)cc3
FormulaC20 H17 N O3
Name4-{(E)-(4-hydroxyphenyl)[(2-methylphenyl)imino]methyl}benzene-1,3-diol
ChEMBLCHEMBL3234627
DrugBank
ZINCZINC000169310733
PDB chain5dwg Chain A Residue 900 [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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PDB5dwg Predictive features of ligand-specific signaling through the estrogen receptor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L346 T347 A350 E353 L387 F404 M421 L525
Binding residue
(residue number reindexed from 1)		L36 T37 A40 E43 L77 F94 M110 L203
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5dwg, PDBe:5dwg, PDBj:5dwg
PDBsum5dwg
PubMed27107013
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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