Structure of PDB 5ewj Chain A Binding Site BS01

Receptor Information
>5ewj Chain A (length=357) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSI
YSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQ
KKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDAT
AVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESA
HISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSK
YPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKI
IWPGGET
Ligand information
Ligand IDQEL
InChIInChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1
InChIKeyUYNVMODNBIQBMV-KKSFZXQISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
CACTVS 3.370C[CH]([CH](O)c1ccc(O)cc1)N2CC[CH](CC2)Cc3ccccc3
ACDLabs 12.01OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C
OpenEye OEToolkits 1.7.0C[C@@H](C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3
CACTVS 3.370C[C@@H]([C@H](O)c1ccc(O)cc1)N2CC[C@@H](CC2)Cc3ccccc3
FormulaC21 H27 N O2
Name4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;
Ifenprodil
ChEMBLCHEMBL49623
DrugBank
ZINCZINC000000014669
PDB chain5ewj Chain B Residue 503 [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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PDB5ewj A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		Y109 S132 L135
Binding residue
(residue number reindexed from 1)		Y82 S105 L108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,IC50=130nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ewj, PDBe:5ewj, PDBj:5ewj
PDBsum5ewj
PubMed26912815
UniProtA0A1L8F5J9|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)

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