Structure of PDB 4ppp Chain B Binding Site BS02

Receptor Information
>4ppp Chain B (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTFKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSH
IRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDFSV
InChIInChI=1S/C14H11FO3/c15-13-7-9(3-4-14(13)18)1-2-10-5-11(16)8-12(17)6-10/h1-8,16-18H/b2-1+
InChIKeyVDUXKKFOASWEKM-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1cc(O)cc(C=Cc2ccc(O)c(F)c2)c1
CACTVS 3.385Oc1cc(O)cc(/C=C/c2ccc(O)c(F)c2)c1
OpenEye OEToolkits 1.7.6c1cc(c(cc1/C=C/c2cc(cc(c2)O)O)F)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1C=Cc2cc(cc(c2)O)O)F)O
ACDLabs 12.01Fc2cc(\C=C\c1cc(O)cc(O)c1)ccc2O
FormulaC14 H11 F O3
Name5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol;
fluoro-resveratrol
ChEMBL
DrugBank
ZINCZINC000098208903
PDB chain4ppp 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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PDB4ppp Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network.
Resolution2.686 Å
Binding residue
(original residue number in PDB)		M343 E353 L387 M388 L391 M421 H524 L525
Binding residue
(residue number reindexed from 1)		M35 E45 L79 M80 L83 M113 H211 L212
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ppp, PDBe:4ppp, PDBj:4ppp
PDBsum4ppp
PubMed24771768
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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