Structure of PDB 4pp6 Chain B Binding Site BS02

Receptor Information
>4pp6 Chain B (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLALSLTADQMVSALLDAEPPILYSEYDFSEASMMGLLTNLADRELVHMI
NWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNL
LLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGV
YTEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMS
NKGMEHLYSMKCKNVVPLSDLLLEMLDAHR
Ligand information
Ligand IDSTL
InChIInChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
InChIKeyLUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
CACTVS 3.341Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
ACDLabs 10.04Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
CACTVS 3.341Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
FormulaC14 H12 O3
NameRESVERATROL
ChEMBLCHEMBL165
DrugBankDB02709
ZINCZINC000000006787
PDB chain4pp6 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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PDB4pp6 Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network.
Resolution2.201 Å
Binding residue
(original residue number in PDB)		M343 L349 E353 L387 M388 L391 H524 L525
Binding residue
(residue number reindexed from 1)		M35 L41 E45 L79 M80 L83 H206 L207
Annotation score4
Binding affinityBindingDB: Ki=785nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4pp6, PDBe:4pp6, PDBj:4pp6
PDBsum4pp6
PubMed24771768
UniProtP03372|ESR1_HUMAN Estrogen receptor (Gene Name=ESR1)

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