Structure of PDB 3pmv Chain A Binding Site BS02

Receptor Information

>3pmv Chain A (length=263) Species: 10116 (Rattus norvegicus)

GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGTPVNLAVLKLSEQGVLDKL
KNKWWYDKGECGA

Ligand information

• Ligand ID: 557
• InChI: InChI=1S/C17H22F3N3O3S/c1-11(2)27(25,26)21-8-12(3)13-4-6-15(7-5-13)23-9-14(10-24)16(22-23)17(18,19)20/h4-7,9,11-12,21,24H,8,10H2,1-3H3/t12-/m1/s1
• InChIKey: JXMBLTBPIRRCAZ-GFCCVEGCSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)S(=O)(=O)NCC(C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO
  CACTVS 3.370: CC(C)[S](=O)(=O)NC[C@@H](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F
  OpenEye OEToolkits 1.7.0: C[C@H](CNS(=O)(=O)C(C)C)c1ccc(cc1)n2cc(c(n2)C(F)(F)F)CO
  ACDLabs 12.01: O=S(=O)(NCC(c1ccc(cc1)n2nc(c(c2)CO)C(F)(F)F)C)C(C)C
  CACTVS 3.370: CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)n2cc(CO)c(n2)C(F)(F)F
• Formula: C17 H22 F3 N3 O3 S
• Name: N-[(2S)-2-{4-[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}propyl]propane-2-sulfonamide;
  (R)-N-(2-(4-(4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)propyl)propane-2-sulfonamide
• ZINC: ZINC000058633608
• PDB chain: 3pmv Chain A Residue 270

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pmv Structure based evolution of a novel series of positive modulators of the AMPA receptor.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): I92 P105 F106 M107 S108 K218 G219
• Binding residue (residue number reindexed from 1): I92 P105 F106 M107 S108 K218 G219
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3pmv, PDBe:3pmv, PDBj:3pmv
• PDBsum: 3pmv
• PubMed: 21190850
• UniProt: P19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)