Structure of PDB 3qel Chain D Binding Site BS01

Receptor Information
>3qel Chain D (length=345) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSIGIAVILVGTSDEVAIKFHHLSVVPRVELVAMNETDPKSIITRICDLM
SDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDE
SSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRST
IENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATY
IFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVSYDEWDYGL
PARVRDGIAIITAASDMLSEHSFIPEPKSSCYNKRIYQSNMLNRYLINVT
FEDLSFSEDGYQMHPKLVIILLNKERKWERVGKWLQMKYYVWPRM
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 chain3qel Chain D Residue 2 [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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PDB3qel Subunit arrangement and phenylethanolamine binding in GluN1/GluN2B NMDA receptors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q110 I111 F114 F176 E236
Binding residue
(residue number reindexed from 1)		Q71 I72 F75 F137 E197
Annotation score1
Binding affinityBindingDB: IC50=20nM,Ki=11nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3qel, PDBe:3qel, PDBj:3qel
PDBsum3qel
PubMed21677647
UniProtQ00960|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)

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