Structure of PDB 6q54 Chain A Binding Site BS01

Receptor Information

>6q54 Chain A (length=264) Species: 10116 (Rattus norvegicus)

GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKL
KNKWWYDKGECGSG

Ligand information

• Ligand ID: HJ8
• InChI: InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1
• InChIKey: ROBLGUMDXHEHOO-BYPYZUCNSA-N
• SMILES:
  CACTVS 3.385: CCn1nnc(O)c1C[C@H](N)C(O)=O
  OpenEye OEToolkits 2.0.6: CCn1c(c(nn1)O)CC(C(=O)O)N
  CACTVS 3.385: CCn1nnc(O)c1C[CH](N)C(O)=O
  OpenEye OEToolkits 2.0.6: CCn1c(c(nn1)O)C[C@@H](C(=O)O)N
• Formula: C7 H12 N4 O3
• Name: (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid
• PDB chain: 6q54 Chain A Residue 307

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6q54 Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): Y61 T91 R96 G141 S142 T143 L192 E193
• Binding residue (residue number reindexed from 1): Y61 T91 R96 G141 S142 T143 L192 E193
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.49,Ki=0.32uM
  BindingDB: EC50=65000nM,Ki=710nM

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6q54, PDBe:6q54, PDBj:6q54
• PDBsum: 6q54
• PubMed: 30943028
• UniProt: P19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)