Structure of PDB 5h8s Chain B Binding Site BS01

Receptor Information
>5h8s Chain B (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYK
LTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDF
SKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKI
AVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQ
RKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLSEQGLLDKLKN
KWWYDKGEC
Ligand information
Ligand ID5YC
InChIInChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3
InChIKeyMAVHHQOKQQPPKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
OpenEye OEToolkits 2.0.4CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3
FormulaC15 H16 N4 O S
Name7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
ChEMBLCHEMBL3797274
DrugBank
ZINCZINC000015731810
PDB chain5h8s Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5h8s Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Resolution1.703 Å
Binding residue
(original residue number in PDB)		P105 M107 S108 K218 G219
Binding residue
(residue number reindexed from 1)		P103 M105 S106 K216 G217
Annotation score1
Binding affinityBindingDB: EC50=7500nM
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:5h8s, PDBe:5h8s, PDBj:5h8s
PDBsum5h8s
PubMed26875626
UniProtP42262|GRIA2_HUMAN Glutamate receptor 2 (Gene Name=GRIA2)

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