Structure of PDB 4igt Chain A Binding Site BS01

Receptor Information
>4igt Chain A (length=263) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFK
YKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVI
DFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRS
KIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYI
EQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKL
KNKWWYDKGECGS
Ligand information
Ligand ID3ZA
InChIInChI=1S/C9H16N2O6/c1-11(17)7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6,17H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5-,6+/m1/s1
InChIKeyYWTXUGAXXGHUOR-RITPCOANSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(O)C(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O
CACTVS 3.370CN(O)C(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O
ACDLabs 12.01O=C(N(O)C)CCC(C(=O)O)CC(C(=O)O)N
OpenEye OEToolkits 1.7.6CN(C(=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O)O
OpenEye OEToolkits 1.7.6CN(C(=O)CCC(CC(C(=O)O)N)C(=O)O)O
FormulaC9 H16 N2 O6
Name(4R)-4-{3-[hydroxy(methyl)amino]-3-oxopropyl}-L-glutamic acid
ChEMBLCHEMBL2312403
DrugBank
ZINCZINC000095596091
PDB chain4igt Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4igt Chemoenzymatic synthesis of new 2,4-syn-functionalized (S)-glutamate analogues and structure-activity relationship studies at ionotropic glutamate receptors and excitatory amino acid transporters.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		Y471 P499 T501 R506 G674 S675 T676 E726 Y753
Binding residue
(residue number reindexed from 1)		Y61 P89 T91 R96 G141 S142 T143 E193 Y220
Annotation score1
Binding affinityMOAD: Kd=12.8nM
PDBbind-CN: -logKd/Ki=7.89,Kd=12.8nM
BindingDB: Ki=126000nM
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:4igt, PDBe:4igt, PDBj:4igt
PDBsum4igt
PubMed23414088
UniProtP19491|GRIA2_RAT Glutamate receptor 2 (Gene Name=Gria2)

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