Structure of PDB 2xx8 Chain A Binding Site BS02

Receptor Information
>2xx8 Chain A (length=259) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYK
LTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDF
SKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKI
AVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQ
RKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKN
KWWYDKGEC
Ligand information
Ligand ID1NE
InChIInChI=1S/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3
InChIKeyUDKLBQULCJTEOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)C(=O)c1ccc(cc1)n2nc(c3CCCCc23)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)c3ccc(C(=O)N(C)C)cc3
OpenEye OEToolkits 1.7.0CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
FormulaC17 H18 F3 N3 O
NameN,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
ChEMBLCHEMBL1594422
DrugBank
ZINCZINC000000543809
PDB chain2xx8 Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2xx8 Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		P105 S217 K218
Binding residue
(residue number reindexed from 1)		P103 S215 K216
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2xx8, PDBe:2xx8, PDBj:2xx8
PDBsum2xx8
PubMed21128618
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

[Back to BioLiP]