Structure of PDB 5i59 Chain B Binding Site BS02

Receptor Information
>5i59 Chain B (length=275) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNHLSIVTLEEAPFVIVEDIETCVRNTVPCRKFVKINNSTNEGMNVKKCC
KGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRAV
MAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQRPHD
YSPPFRFGTVPNGSTERNIRNNYPYMHQYMTRFNQRGVEDALVSLKTGKL
DAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQI
DLALLQFVGDGEMEELETLWLTGIC
Ligand information
Ligand ID67Q
InChIInChI=1S/C18H19F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-5,8,24,29H,6-7,9H2,1-2H3,(H,23,26)
InChIKeyHFAAVRVHIWBOKK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c3cc(c(cc3)F)F)(=O)=O
CACTVS 3.385CC1=NCC(=[SH]1)CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2
OpenEye OEToolkits 2.0.4Cc1c(ncc(n1)C(=O)NCC2=SC(=NC2)C)CNS(=O)(=O)c3ccc(c(c3)F)F
FormulaC18 H19 F2 N5 O3 S2
Name5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5i59 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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PDB5i59 Structural Basis for Negative Allosteric Modulation of GluN2A-Containing NMDA Receptors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		P130 F131 V132 E133 V267 E276 L280
Binding residue
(residue number reindexed from 1)		P121 F122 V123 E124 V258 E267 L271
Annotation score1
Binding affinityMOAD: ic50=641nM
PDBbind-CN: -logKd/Ki=6.95,IC50=112nM
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:5i59, PDBe:5i59, PDBj:5i59
PDBsum5i59
PubMed27618671
UniProtQ00959|NMDE1_RAT Glutamate receptor ionotropic, NMDA 2A (Gene Name=Grin2a)

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