Structure of PDB 5i58 Chain A Binding Site BS02

Receptor Information
>5i58 Chain A (length=257) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STRLKIVTIHQEPFVYVKPTMSDGTCVKKVICTGPVPQCCYGFCIDLLIK
LARTMNFTYEVHLVADGKFGTQERVKEWNGMMGELLSGQADMIVAPLTIN
NERAQYIEFSKPFKYQGLTILVKKGTRITGINDPRLRNPSDKFIYATVKQ
SSVDIYFRRQVELSTMYRHMEKHNYESAAEAIQAVRDNKLHAFIWDSAVL
EFEASQKCDLVTTGELFFRSGFGIGMRKDSPWKQNVSLSILKSHENGFME
DLDKTWV
Ligand information
Ligand ID67R
InChIInChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)
InChIKeyBRNKHERDLJYUNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1ncc(s1)CNC(=O)c2cnc(cn2)CNS(=O)(=O)c3ccc(c(c3)Cl)F
ACDLabs 12.01c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F
CACTVS 3.385Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)c(Cl)c3)cn2)cn1
FormulaC17 H15 Cl F N5 O3 S2
Name5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
ChEMBLCHEMBL4092554
DrugBank
ZINCZINC000230841581
PDB chain5i58 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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PDB5i58 Structural Basis for Negative Allosteric Modulation of GluN2A-Containing NMDA Receptors.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		P140 Y143 R247 G249
Binding residue
(residue number reindexed from 1)		P112 Y115 R219 G221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=119nM
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:5i58, PDBe:5i58, PDBj:5i58
PDBsum5i58
PubMed27618671
UniProtP35439|NMDZ1_RAT Glutamate receptor ionotropic, NMDA 1 (Gene Name=Grin1)

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