Structure of PDB 4f39 Chain A Binding Site BS01

Receptor Information
>4f39 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]
RTIVVTTILESPYVMYKKNHEQLEGNERYEGYCVDLAYEIAKHVRIKYKL
SIVGDGKYGARDPETKIWNGMVGELVYGRADIAVAPLTITLVREEVIDFS
KPFMSLGISIMIKKGTPIESAEDLAKQTEIAYGTLDSGSTKEFFRRSKIA
VYEKMWSYMKSAEPSVFTKTTADGVARVRKSKGKFAFLLESTMNEYIEQR
KPCDTMKVGGNLDSKGYGVATPKGSALGTPVNLAVLKLSEQGILDKLKNK
WWYDKGEC
Ligand information
Ligand IDKAI
InChIInChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
InChIKeyVLSMHEGGTFMBBZ-OOZYFLPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=C)C1CNC(C1CC(=O)O)C(=O)O
CACTVS 3.341CC(=C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C1NCC(\C(=C)C)C1CC(=O)O
OpenEye OEToolkits 1.5.0CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
CACTVS 3.341CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
FormulaC10 H15 N O4
Name3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE;
KAINATE
ChEMBLCHEMBL275040
DrugBank
ZINCZINC000003995575
PDB chain4f39 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f39 The loss of an electrostatic contact unique to AMPA receptor ligand binding domain 2 slows channel activation.
Resolution1.834 Å
Binding residue
(original residue number in PDB)		Y61 P89 T91 R96 L138 G141 S142 T143 E193
Binding residue
(residue number reindexed from 1)		Y58 P86 T88 R93 L135 G138 S139 T140 E190
Annotation score1
Binding affinityMOAD: Ki=3.44uM
PDBbind-CN: -logKd/Ki=5.70,Ki=1980nM
BindingDB: EC50=40000nM,Ki=5780nM
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:4f39, PDBe:4f39, PDBj:4f39
PDBsum4f39
PubMed22512472
UniProtP19492|GRIA3_RAT Glutamate receptor 3 (Gene Name=Gria3)

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