Structure of PDB 5ewj Chain B Binding Site BS01

Receptor Information
>5ewj Chain B (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPSIGIAVILVGTSDEVAIKDLSVVPRVELVAMNETDPKSIITRICDLMS
DRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDES
SMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRSTI
ENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATYI
FEVANSVGLTGYGYTWIVPSLVAGDTDTVPAEFPTGLISVSYDEWDYGLP
ARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYLI
NVTFEGRDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYYV
WPR
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)		Q110 I111 F114 F176 E236
Binding residue
(residue number reindexed from 1)		Q70 I71 F74 F136 E196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.89,IC50=130nM
BindingDB: Ki=10.0nM,Kd=7.6nM,IC50=110nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ewj, PDBe:5ewj, PDBj:5ewj
PDBsum5ewj
PubMed26912815
UniProtQ13224|NMDE2_HUMAN Glutamate receptor ionotropic, NMDA 2B (Gene Name=GRIN2B)

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