Structure of PDB 1mqh Chain A Binding Site BS01

Receptor Information
>1mqh Chain A (length=260) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKTVVVTTILESPYVMMKKNHEALEGNERYEGYCVDLAAEIAKHCGFKYK
LTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDF
SKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKI
AVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQ
RKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKN
KWWYDKGECG
Ligand information
Ligand IDBWD
InChIInChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
InChIKeyAEKIJKSVXKWGRJ-BYPYZUCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CN1C=C(Br)C(=O)NC1=O)C(O)=O
CACTVS 3.341N[C@@H](CN1C=C(Br)C(=O)NC1=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)Br
OpenEye OEToolkits 1.5.0C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br
ACDLabs 10.04O=C(O)C(N)CN1C=C(Br)C(=O)NC1=O
FormulaC7 H8 Br N3 O4
Name2-AMINO-3-(5-BROMO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID;
BROMO-WILLARDIINE
ChEMBLCHEMBL333964
DrugBankDB04000
ZINC
PDB chain1mqh Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1mqh Structural basis for partial agonist action at ionotropic glutamate receptors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y61 L90 T91 R96 G141 S142 T143 L192 E193 M196
Binding residue
(residue number reindexed from 1)		Y59 L88 T89 R94 G139 S140 T141 L190 E191 M194
Annotation score1
Binding affinityMOAD: ic50=0.3uM
PDBbind-CN: -logKd/Ki=6.52,IC50=0.30uM
BindingDB: Ki=61nM
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:1mqh, PDBe:1mqh, PDBj:1mqh
PDBsum1mqh
PubMed12872125
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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