Structure of PDB 5i2k Chain B Binding Site BS02

Receptor Information
>5i2k Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSTRLKIVTIHQEPFVYVKPTLSDGTCKEEFTVNGDPVKKVICTGPNDTS
PGSPRHTVPQCCYGFCIDLLIKLARTMNFTYEVHLVADGKFGTQERVNKK
EWNGMMGELLSGQADMIVAPLTINNERAQYIEFSKPFKYQGLTILVKKGT
RITGINDPRLRNPSDKFIYATVKQSSVDIYFRRQVELSTMYRHMEKHNYE
SAAEAIQAVRDNKLHAFIWDSAVLEFEASQKCDLVTTGELFFRSGFGIGM
RKDSPWKQNVSLSILKSHENGFMEDLDKTWVRYQEC
Ligand information
Ligand ID67H
InChIInChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)
InChIKeyQUGAOEHDZBIECQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3
ACDLabs 12.01C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F
OpenEye OEToolkits 2.0.4CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F
FormulaC18 H19 F N4 O2 S
Name7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL3800614
DrugBank
ZINCZINC000584905302
PDB chain5i2k 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5i2k Discovery of GluN2A-Selective NMDA Receptor Positive Allosteric Modulators (PAMs): Tuning Deactivation Kinetics via Structure-Based Design.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		K140 P141 Y144 L270 H273
Binding residue
(residue number reindexed from 1)		K135 P136 Y139 L265 H268
Annotation score1
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
View graph for
Cellular Component
External links
PDB RCSB:5i2k, PDBe:5i2k, PDBj:5i2k
PDBsum5i2k
PubMed26919761
UniProtQ05586|NMDZ1_HUMAN Glutamate receptor ionotropic, NMDA 1 (Gene Name=GRIN1)

[Back to BioLiP]