Structure of PDB 4kfq Chain A Binding Site BS01

Receptor Information
>4kfq Chain A (length=289) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRLKIVTIHQEPFVYVKPTMSDGTCKEEFTVNGDPVKKVICTGPNDTSPG
SPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNNSNK
KEWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKG
TRITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNY
ESAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIG
MRKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQECDS
Ligand information
Ligand IDKFQ
InChIInChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)
InChIKeyWDUVQRMZWGBWJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc-2c(c1)NC(=O)c3n2c(nn3)S
CACTVS 3.370Sc1nnc2n1c3ccccc3NC2=O
ACDLabs 12.01O=C3Nc1c(cccc1)n2c3nnc2S
FormulaC9 H6 N4 O S
Name1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
ChEMBLCHEMBL1541468
DrugBank
ZINCZINC000100434814
PDB chain4kfq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kfq Crystal structure and pharmacological characterization of a novel N-methyl-D-aspartate (NMDA) receptor antagonist at the GluN1 glycine binding site.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F92 P124 L125 T126 R131 S180 D224
Binding residue
(residue number reindexed from 1)		F89 P121 L122 T123 R128 S177 D221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.23,Kd=5.86nM
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:4kfq, PDBe:4kfq, PDBj:4kfq
PDBsum4kfq
PubMed24072709
UniProtP35439|NMDZ1_RAT Glutamate receptor ionotropic, NMDA 1 (Gene Name=Grin1)

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