Structure of PDB 2xxh Chain C Binding Site BS01

Receptor Information
>2xxh Chain C (length=259) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKNK
WWYDKGECG
Ligand information
Ligand ID1NG
InChIInChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2
InChIKeyPGXLUSOTMSRODM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4
OpenEye OEToolkits 1.6.1c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
CACTVS 3.352FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
FormulaC20 H22 F3 N3 O
Name1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
ChEMBLCHEMBL1649664
DrugBank
ZINCZINC000066112240
PDB chain2xxh Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xxh Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		P105 F106 S108 S217 G219
Binding residue
(residue number reindexed from 1)		P102 F103 S105 S214 G216
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:2xxh, PDBe:2xxh, PDBj:2xxh
PDBsum2xxh
PubMed21128618
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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