Structure of PDB 5i59 Chain A Binding Site BS02

Receptor Information
>5i59 Chain A (length=262) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRLKIVTIHQEPFVYVKPTMSDGTCVKKVICTGPHTVPQCCYGFCIDLLI
KLARTMNFTYEVHLVADGKFGTQERVNSNKKEWNGMMGELLSGQADMIVA
PLTINNERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIY
ATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIW
DSAVLEFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHE
NGFMEDLDKTWV
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)		P140 R247 S248 G249
Binding residue
(residue number reindexed from 1)		P117 R224 S225 G226
Annotation score1
Binding affinityPDBbind-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
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Cellular Component
External links
PDB RCSB:5i59, PDBe:5i59, PDBj:5i59
PDBsum5i59
PubMed27618671
UniProtP35439|NMDZ1_RAT Glutamate receptor ionotropic, NMDA 1 (Gene Name=Grin1)

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