Structure of PDB 3bfu Chain A Binding Site BS01

Receptor Information

>3bfu Chain A (length=262) Species: 10116 (Rattus norvegicus)

GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKL
KNKWWYDKGECG

Ligand information

• Ligand ID: R2P
• InChI: InChI=1S/C5H7N3O3S/c6-2(5(10)11)1-3-4(9)8-12-7-3/h2H,1,6H2,(H,8,9)(H,10,11)/t2-/m1/s1
• InChIKey: SEVVPWOEIHLQGH-UWTATZPHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(c1c(nsn1)O)[C@H](C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)Cc1nsnc1O
  CACTVS 3.341: N[CH](Cc1nsnc1O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(c1c(nsn1)O)C(C(=O)O)N
  CACTVS 3.341: N[C@H](Cc1nsnc1O)C(O)=O
• Formula: C5 H7 N3 O3 S
• Name: (2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid
• ChEMBL: CHEMBL402444
• PDB chain: 3bfu Chain A Residue 264

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bfu Structures of the ligand-binding core of iGluR2 in complex with the agonists (R)- and (S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propionic acid explain their unusual equipotency.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): Y61 T91 R96 G141 S142 T143 E193 M196
• Binding residue (residue number reindexed from 1): Y61 T91 R96 G141 S142 T143 E193 M196
• Annotation score: 1
• Binding affinity: MOAD: Ki=531nM
  PDBbind-CN: -logKd/Ki=6.27,Ki=531nM

Gene Ontology

Molecular Function

• GO:0015276 ligand-gated monoatomic ion channel activity

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3bfu, PDBe:3bfu, PDBj:3bfu
• PDBsum: 3bfu
• PubMed: 18269227
• UniProt: P19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)