Structure of PDB 5jty Chain B Binding Site BS01

Receptor Information
>5jty Chain B (length=276) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNHLSIVTLEEAPFVIVEDIDPLTETCVRNTVPCRKFVKINNSTNEGMNV
KKCCKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVY
QRAVMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQ
RPHDYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTRFNQRGVEDALVSLK
TGKLDAFIYDAAVLNYKAGRDEGCKLVTIGIFATTGYGIALQKGSPWKRQ
IDLALLQFVGDGEMEELETLWLTGIC
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
Global viewLocal viewStructure summary

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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)		V129 P130 F131 V132 E133 V267 M272 E276 L280
Binding residue
(residue number reindexed from 1)		V124 P125 F126 V127 E128 V259 M264 E268 L272
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
UniProtQ00959|NMDE1_RAT Glutamate receptor ionotropic, NMDA 2A (Gene Name=Grin2a)

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