Structure of PDB 4nwc Chain A Binding Site BS01

Receptor Information
>4nwc Chain A (length=255) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNRSLIVTTLLEEPFVMFRKSDRTLYGNDRFEGYCIDLLKELAHILGFSY
EIRLVEDGKYGAQDDKGQWNGMVKELIDHKADLAVAPLTITHVREKAIDF
SKPFMTLGVSILYRKGTPIDSADDLAKQTKIEYGAVKDGATMTFFKKSKI
STFEKMWAFMSSKPSALVKNNEEGIQRTLTADYALLMESTTIEYITQRNC
NLTQIGGLIDSKGYGIGTPMGSPYRDKITIAILQLQEEDKLHIMKEKWWR
GSGCP
Ligand information
Ligand ID2QE
InChIInChI=1S/C9H15NO6/c1-16-7(11)3-2-5(8(12)13)4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,12,13)(H,14,15)/t5-,6+/m1/s1
InChIKeyIPTIKQIFOOZKAT-RITPCOANSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.385COC(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O
ACDLabs 12.01O=C(OC)CCC(C(=O)O)CC(C(=O)O)N
CACTVS 3.385COC(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6COC(=O)CCC(CC(C(=O)O)N)C(=O)O
FormulaC9 H15 N O6
Name(2S,4R)-4-(3-Methoxy-3-oxopropyl) glutamic acid;
(4R)-4-(3-methoxy-3-oxopropyl)-L-glutamic acid
ChEMBLCHEMBL482080
DrugBank
ZINCZINC000040934342
PDB chain4nwc Chain A Residue 905 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nwc Molecular Recognition of Two 2,4-syn-Functionalized (S)-Glutamate Analogues by the Kainate Receptor GluK3 Ligand Binding Domain.
Resolution2.012 Å
Binding residue
(original residue number in PDB)		E443 Y491 P518 L519 T520 R525 G690 A691 T692 N722 E739 Y765
Binding residue
(residue number reindexed from 1)		E12 Y60 P87 L88 T89 R94 G139 A140 T141 N171 E188 Y214
Annotation score1
Binding affinityMOAD: Ki=1.74uM
PDBbind-CN: -logKd/Ki=5.76,Ki=1.74uM
BindingDB: Ki=1010nM
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:4nwc, PDBe:4nwc, PDBj:4nwc
PDBsum4nwc
PubMed25044437
UniProtP42264|GRIK3_RAT Glutamate receptor ionotropic, kainate 3 (Gene Name=Grik3)

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