Structure of PDB 4isu Chain B Binding Site BS01

Receptor Information
>4isu Chain B (length=259) 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
WWYDKGECG
Ligand information
Ligand IDIKM
InChIInChI=1S/C12H14N2O6/c15-6(16)4-12-7(10(17)14-9(12)11(18)19)8-5(20-12)2-1-3-13-8/h1-2,5,7-9,13H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t5-,7+,8+,9-,12+/m0/s1
InChIKeyRVLCVCHOUKAPIG-WCPLEAOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C=CC2C(N1)C3C(=O)NC(C3(O2)CC(=O)O)C(=O)O
CACTVS 3.370OC(=O)C[C]12O[CH]3C=CCN[CH]3[CH]1C(=O)N[CH]2C(O)=O
ACDLabs 12.01O=C(O)C3NC(=O)C2C3(OC1C=CCNC12)CC(=O)O
OpenEye OEToolkits 1.7.6C1C=C[C@H]2[C@@H](N1)[C@@H]3C(=O)N[C@H]([C@@]3(O2)CC(=O)O)C(=O)O
CACTVS 3.370OC(=O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@H]2C(O)=O
FormulaC12 H14 N2 O6
Name(4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid;
IKM-159
ChEMBLCHEMBL2323526
DrugBank
ZINCZINC000095582577
PDB chain4isu Chain B 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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PDB4isu Studies on an (S)-2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic acid (AMPA) receptor antagonist IKM-159: asymmetric synthesis, neuroactivity, and structural characterization.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y61 T91 R96 L138 G141 S142 T174 E193 Y220
Binding residue
(residue number reindexed from 1)		Y58 T88 R93 L135 G138 S139 T171 E190 Y217
Annotation score1
Binding affinityMOAD: Ki=0.21mM
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:4isu, PDBe:4isu, PDBj:4isu
PDBsum4isu
PubMed23432124
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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