Structure of PDB 5tpa Chain A Binding Site BS02

Receptor Information
>5tpa Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHLSIVTLEEAPFVIVEDIDETCVRNTVPCRKFVKINNSTNEGMNVKKCC
KGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRAV
MAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQRPHD
YSPPFRFGTVPNGSTERNIRNNYPYMHQYMTKFNQKGVEDALVSLKTGKL
DAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQI
DLALLQFVGDGEMEELETLWLTGIC
Ligand information
Ligand ID7H2
InChIInChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-14(19)6-13(25-26)18(20,21)22)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1
InChIKeyPXLJMGCNGCDJTO-CMPLNLGQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)C4CC4C#N
ACDLabs 12.01C=3C2=NC(Cn1nc(cc1Cl)C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O
CACTVS 3.385CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
OpenEye OEToolkits 2.0.6CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]4C[C@H]4C#N
CACTVS 3.385CC1=C([CH]2C[CH]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
FormulaC18 H13 Cl F3 N5 O
Name(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile
ChEMBLCHEMBL3983039
DrugBank
ZINCZINC000584905430
PDB chain5tpa Chain A 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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PDB5tpa GluN2A-Selective Pyridopyrimidinone Series of NMDAR Positive Allosteric Modulators with an Improved in Vivo Profile.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		P129 F130 V131 E132 T242 G243
Binding residue
(residue number reindexed from 1)		P121 F122 V123 E124 T234 G235
Annotation score1
Binding affinityBindingDB: EC50=41nM
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:5tpa, PDBe:5tpa, PDBj:5tpa
PDBsum5tpa
PubMed28105280
UniProtQ12879|NMDE1_HUMAN Glutamate receptor ionotropic, NMDA 2A (Gene Name=GRIN2A)

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