Structure of PDB 1mqd Chain A Binding Site BS01

Receptor Information
>1mqd Chain A (length=258) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKL
TIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIA
VFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNK
WWYDKGEC
Ligand information
Ligand IDSHI
InChIInChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKeyZKLGQYGPVBFAQQ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc1conc1O
OpenEye OEToolkits 1.5.0c1c(c(no1)O)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1conc1O)C(O)=O
OpenEye OEToolkits 1.5.0c1c(c(no1)O)C[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](Cc1conc1O)C(O)=O
FormulaC6 H8 N2 O4
Name(S)-2-AMINO-3-(3-HYDROXY-ISOXAZOL-4-YL)PROPIONIC ACID;
(S)-DES-ME-AMPA
ChEMBL
DrugBankDB01664
ZINC
PDB chain1mqd Chain A Residue 3001 [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]
PDB1mqd GluR2 ligand-binding core complexes: Importance of the isoxazolol moiety and 5-substituent for the binding mode of AMPA-type agonists.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		Y58 T88 R93 G138 S139 T140 E190 M193
Binding residue
(residue number reindexed from 1)		Y58 T88 R93 G138 S139 T140 E190 M193
Annotation score1
Binding affinityMOAD: ic50=0.17uM
PDBbind-CN: -logKd/Ki=6.77,IC50=0.17uM
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:1mqd, PDBe:1mqd, PDBj:1mqd
PDBsum1mqd
PubMed12417307
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

[Back to BioLiP]