Structure of PDB 5jty Chain A Binding Site BS02

Receptor Information
>5jty 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]
TRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPHTVPQC
CYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQEKKEWNGMMGELLSGQA
DMIVAPLTINNERAQYIEFSKPFKYQGLTILVKTRITGINDPRLRNPSDK
FIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHA
FIWDSAVLEFEASLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHEN
GFMEDLDKTWVR
Ligand information
Ligand ID6ND
InChIInChI=1S/C18H17F2N5O3S2/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/h3-6,8,24H,7,9H2,1-2H3,(H,23,26)
InChIKeyGZXSPNTWOSSNMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(F)c3)c(C)n2)cn1
ACDLabs 12.01c2(c(nc(C(NCc1cnc(s1)C)=O)cn2)C)CNS(c3cc(c(F)cc3)F)(=O)=O
OpenEye OEToolkits 2.0.4Cc1c(ncc(n1)C(=O)NCc2cnc(s2)C)CNS(=O)(=O)c3ccc(c(c3)F)F
FormulaC18 H17 F2 N5 O3 S2
Name5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
ChEMBLCHEMBL4071767
DrugBank
ZINCZINC000584904709
PDB chain5jty Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jty Structural Basis for Negative Allosteric Modulation of GluN2A-Containing NMDA Receptors.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		P140 R247 S248 G249
Binding residue
(residue number reindexed from 1)		P122 R223 S224 G225
Annotation score1
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:5jty, PDBe:5jty, PDBj:5jty
PDBsum5jty
PubMed27618671
UniProtP35439|NMDZ1_RAT Glutamate receptor ionotropic, NMDA 1 (Gene Name=Grin1)

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