Structure of PDB 5i2k Chain A Binding Site BS02

Receptor Information
>5i2k Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHLSIVTLEEAPFVIVEDIDPETCVRNTVPCRKFVKINNSTNEGMNVKKC
CKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRA
VMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQRPH
DYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTKFNQKGVEDALVSLKTGK
LDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQ
IDLALLQFVGDGEMEELETLWLTGIC
Ligand information
Ligand ID67H
InChIInChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)
InChIKeyQUGAOEHDZBIECQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3
ACDLabs 12.01C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F
OpenEye OEToolkits 2.0.4CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F
FormulaC18 H19 F N4 O2 S
Name7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL3800614
DrugBank
ZINCZINC000584905302
PDB chain5i2k Chain B Residue 302 [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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PDB5i2k Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		I116 P129 F130 V131 E132 T242 G243
Binding residue
(residue number reindexed from 1)		I109 P122 F123 V124 E125 T235 G236
Annotation score1
Binding affinityBindingDB: EC50=131nM
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:5i2k, PDBe:5i2k, PDBj:5i2k
PDBsum5i2k
PubMed26919761
UniProtQ12879|NMDE1_HUMAN Glutamate receptor ionotropic, NMDA 2A (Gene Name=GRIN2A)

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