Structure of PDB 2xxi Chain B Binding Site BS02

Receptor Information
>2xxi Chain B (length=262) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKL
KNKWWYDKGECG
Ligand information
Ligand IDJAC
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)17-14-11-26-9-7-15(14)24(22-17)13-5-3-12(4-6-13)10-23-8-1-2-16(23)25/h3-6H,1-2,7-11H2
InChIKeyURIDIEFPWLZYEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N(CCC1)Cc4ccc(n2nc(c3c2CCOC3)C(F)(F)F)cc4
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C(F)(F)F)COCC4
CACTVS 3.352FC(F)(F)c1nn(c2CCOCc12)c3ccc(CN4CCCC4=O)cc3
FormulaC18 H18 F3 N3 O2
Name1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE
ChEMBLCHEMBL1649681
DrugBank
ZINCZINC000066113012
PDB chain2xxi Chain B Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xxi Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		P105 S217 K218
Binding residue
(residue number reindexed from 1)		P105 S217 K218
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:2xxi, PDBe:2xxi, PDBj:2xxi
PDBsum2xxi
PubMed21128618
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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