Structure of PDB 2xx9 Chain B Binding Site BS02

Receptor Information
>2xx9 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 ID1NF
InChIInChI=1S/C19H19F4N3O/c20-15-10-13(8-7-12(15)11-25-9-3-6-17(25)27)26-16-5-2-1-4-14(16)18(24-26)19(21,22)23/h7-8,10H,1-6,9,11H2
InChIKeyFMFRNCRYWTXTOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O
CACTVS 3.352Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F
ACDLabs 12.01O=C1N(CCC1)Cc2ccc(cc2F)n3nc(c4c3CCCC4)C(F)(F)F
FormulaC19 H19 F4 N3 O
NameN,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
ChEMBLCHEMBL1649674
DrugBank
ZINCZINC000066102609
PDB chain2xx9 Chain B 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]
PDB2xx9 Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		P105 F106 M107 S108 S217 K218 L239
Binding residue
(residue number reindexed from 1)		P105 F106 M107 S108 S217 K218 L239
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:2xx9, PDBe:2xx9, PDBj:2xx9
PDBsum2xx9
PubMed21128618
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

[Back to BioLiP]