Structure of PDB 7u63 Chain H Binding Site BS01

Receptor Information

>7u63 Chain H (length=201) Species: 10090 (Mus musculus)

VQLQQSGAELARPGASVKLSCKASGYTSTDYYINWVKQRTGQGLEWIGEI
YPGSGNTYYNEKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYFCTRGGV
YYGYDDAWFVYWGQGTLVTVSAAKTTAPSVYPLATLGCLVKGYFPEPVTL
TWNSGSLSSGVHTFPAVLQSDLYTLSSSVTITCNVAHPASSTKVDKKIEP
R

Ligand information

• Ligand ID: OOX
• InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
• InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1C5)O)OC
  OpenEye OEToolkits 2.0.7: CN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC
  CACTVS 3.385: COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
  ACDLabs 12.01: O=C1CCC2(O)C3Cc4ccc(OC)c5OC1C2(CCN3C)c54
  CACTVS 3.385: COc1ccc2C[CH]3N(C)CC[C]45[CH](Oc1c24)C(=O)CC[C]35O
• Formula: C18 H21 N O4
• Name: 14-hydroxy-3-methoxy-17-methyl-5beta-4,5-epoxymorphinan-6-one;
  Oxycodone
• ChEMBL: CHEMBL656
• DrugBank: DB00497
• ZINC: ZINC000000403533
• PDB chain: 7u63 Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7u63 Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Y33 E50 Y52 Y58 Y100A W100E
• Binding residue (residue number reindexed from 1): Y32 E49 Y51 Y58 Y104 W108
• Annotation score: 1

External links

• PDB: RCSB:7u63, PDBe:7u63, PDBj:7u63
• PDBsum: 7u63
• PubMed: 36513069