Structure of PDB 5ewm Chain C Binding Site BS01

Receptor Information
>5ewm Chain C (length=356) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPLTPTPISYTAGFYRIPVIGLTTRMSIY
SDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQK
KLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDATA
VYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESAH
ISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSKY
PDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKII
WPGGET
Ligand information
Ligand ID5SM
InChIInChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
InChIKeyBOVUHBFXPNLTKF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1nccn1Cc2cc(cnn2)c3ccc(c(c3)C(F)F)F
CACTVS 3.385Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F
FormulaC16 H13 F3 N4
Name5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
ChEMBLCHEMBL3545350
DrugBank
ZINCZINC000118695150
PDB chain5ewm Chain D Residue 503 [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]
PDB5ewm A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Resolution2.76 Å
Binding residue
(original residue number in PDB)		Y109 I133
Binding residue
(residue number reindexed from 1)		Y81 I105
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ewm, PDBe:5ewm, PDBj:5ewm
PDBsum5ewm
PubMed26912815
UniProtA0A1L8F5J9|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)

[Back to BioLiP]