Structure of PDB 5kcj Chain B Binding Site BS02

Receptor Information
>5kcj Chain B (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRLKIVTIHQEPFVYVKPTLSDGTCKEEFTVNGDPVKKVICTGPNDTSPG
SPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNKKEW
NGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGTRI
TGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYESA
AEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGMRK
DSPWKQNVSLSILKSHENGFMEDLDKTWVR
Ligand information
Ligand ID6RM
InChIInChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m0/s1
InChIKeyCJDCZVBFZVDWJU-XHDPSFHLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4CC4CO
CACTVS 3.385CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
CACTVS 3.385CC1=C([C@@H]2C[C@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@@H]4C[C@H]4CO
FormulaC18 H17 F N2 O3 S
Name7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
ChEMBLCHEMBL3800265
DrugBank
ZINCZINC000584904924
PDB chain5kcj Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kcj Positive Allosteric Modulators of GluN2A-Containing NMDARs with Distinct Modes of Action and Impacts on Circuit Function.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		I128 P141 Y144 H273
Binding residue
(residue number reindexed from 1)		I121 P134 Y137 H266
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:5kcj, PDBe:5kcj, PDBj:5kcj
PDBsum5kcj
PubMed26875626
UniProtQ05586|NMDZ1_HUMAN Glutamate receptor ionotropic, NMDA 1 (Gene Name=GRIN1)

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