Structure of PDB 3qem Chain A Binding Site BS01

Receptor Information

>3qem Chain A (length=355) Species: 8355 (Xenopus laevis)

DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPPLTPTPISYTAGFYRIPVIGLTTRMSI
YSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAAQ
KKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDDAT
AVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNESA
HISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMSSK
YPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDRKI
IWPGG

Ligand information

• Ligand ID: QEM
• InChI: InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1
• InChIKey: WVZSEUPGUDIELE-HTAPYJJXSA-N
• SMILES:
  CACTVS 3.370: C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3ccc(O)cc3
  ACDLabs 12.01: Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc3ccccc3)C
  CACTVS 3.370: C[C@@H](CN1CC[C@H](CC1)Cc2ccccc2)[C@@H](O)c3ccc(O)cc3
  OpenEye OEToolkits 1.7.0: CC(CN1CCC(CC1)Cc2ccccc2)C(c3ccc(cc3)O)O
  OpenEye OEToolkits 1.7.0: C[C@@H](CN1CCC(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O
• Formula: C22 H29 N O2
• Name: 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
• ChEMBL: CHEMBL305195
• ZINC: ZINC000000007042
• PDB chain: 3qem Chain B Residue 396

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qem Subunit arrangement and phenylethanolamine binding in GluN1/GluN2B NMDA receptors.
• Resolution: 3.003 Å
• Binding residue (original residue number in PDB): Y109 T110 R115 S132 L135
• Binding residue (residue number reindexed from 1): Y82 T83 R88 S105 L108
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.22,Kd=60nM

External links

• PDB: RCSB:3qem, PDBe:3qem, PDBj:3qem
• PDBsum: 3qem
• PubMed: 21677647
• UniProt: A0A1L8F5J9|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)