Structure of PDB 3pd9 Chain A Binding Site BS01

Receptor Information
>3pd9 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 IDHA5
InChIInChI=1S/C7H8N2O4/c10-6-3-1-4(7(11)12)8-2-5(3)13-9-6/h4,8H,1-2H2,(H,9,10)(H,11,12)/t4-/m1/s1
InChIKeyQOFAMUTZWHXYLI-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C1c2c(onc2O)CNC1C(=O)O
OpenEye OEToolkits 1.7.5C1c2c(onc2O)CN[C@H]1C(=O)O
CACTVS 3.385OC(=O)[CH]1Cc2c(O)noc2CN1
CACTVS 3.385OC(=O)[C@H]1Cc2c(O)noc2CN1
FormulaC7 H8 N2 O4
Name(5R)-3-hydroxy-4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridine-5-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain3pd9 Chain A Residue 260 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pd9 Biostructural and pharmacological studies of bicyclic analogues of the 3-isoxazolol glutamate receptor agonist ibotenic acid.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y58 P86 L87 T88 R93 G138 S139 T140 E190 M193
Binding residue
(residue number reindexed from 1)		Y58 P86 L87 T88 R93 G138 S139 T140 E190 M193
Annotation score1
Binding affinityMOAD: Ki=494nM
PDBbind-CN: -logKd/Ki=6.22,Ki=600nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015276 ligand-gated monoatomic ion channel activity
Cellular Component
GO:0016020 membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:3pd9, PDBe:3pd9, PDBj:3pd9
PDBsum3pd9
PubMed21067182
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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