Structure of PDB 4igr Chain A Binding Site BS01

Receptor Information
>4igr Chain A (length=253) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSYE
IRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITHVREKAIDFS
KPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKIS
TFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNCN
LTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWRG
SGC
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 chain4igr Chain A Residue 901 [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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PDB4igr 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.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Y491 P518 T520 R525 G690 A691 T692 E739 Y765
Binding residue
(residue number reindexed from 1)		Y59 P86 T88 R93 G138 A139 T140 E187 Y213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.20,Kd=63nM
BindingDB: Ki=123nM
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
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Cellular Component
External links
PDB RCSB:4igr, PDBe:4igr, PDBj:4igr
PDBsum4igr
PubMed23414088
UniProtP42264|GRIK3_RAT Glutamate receptor ionotropic, kainate 3 (Gene Name=Grik3)

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