Structure of PDB 5kcj Chain A Binding Site BS02

Receptor Information
>5kcj Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNHLSIVTLEEAPFVIVEDIDPLTETCVRNTVPCRKFVKINNSTNEGMNV
KKCCKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVY
QRAVMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQ
RPHDYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTKFNQKGVEDALVSLK
TGKLDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPW
KRQIDLALLQFVGDGEMEELETLWLTGIC
Ligand information
Ligand ID6RM
InChIInChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m0/s1
InChIKeyCJDCZVBFZVDWJU-XHDPSFHLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4CC4CO
CACTVS 3.385CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
CACTVS 3.385CC1=C([C@@H]2C[C@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@@H]4C[C@H]4CO
FormulaC18 H17 F N2 O3 S
Name7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
ChEMBLCHEMBL3800265
DrugBank
ZINCZINC000584904924
PDB chain5kcj 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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PDB5kcj Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		P129 F130 V131 E132 T241 T242 G243 L263 V266
Binding residue
(residue number reindexed from 1)		P125 F126 V127 E128 T237 T238 G239 L259 V262
Annotation score1
Binding affinityBindingDB: EC50=382nM
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:5kcj, PDBe:5kcj, PDBj:5kcj
PDBsum5kcj
PubMed26875626
UniProtQ12879|NMDE1_HUMAN Glutamate receptor ionotropic, NMDA 2A (Gene Name=GRIN2A)

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