Structure of PDB 7u62 Chain L Binding Site BS01

Receptor Information

>7u62 Chain L (length=212) Species: 10090 (Mus musculus)

QAVVTQESALTTSPGETVTLTCRSSTGAVTTSNYANWVQEKPDHLFTGLI
GGTNNRAPGVPARFSGSLIGDKAALTITGAQTEDEAIYFCALWYSNHLVF
GGGTKLTVLGQPKSSPSVTLFPPSSEELETNKATLVCTITDFYPGVVTVD
WKVDGTPVTQGMETTQPSKQSNNKYMASSYLTLTARAWERHSSYSCQVTH
EGHTVEKSLSRE

Ligand information

• Ligand ID: MOI
• InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
• InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
• SMILES:
  CACTVS 3.341: CN1CC[C]23[CH]4Oc5c(O)ccc(C[CH]1[CH]2C=C[CH]4O)c35
  CACTVS 3.341: CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@H]2C=C[C@@H]4O)c35
  ACDLabs 10.04: OC2C=CC5C4N(CCC51c3c(OC12)c(O)ccc3C4)C
  OpenEye OEToolkits 1.5.0: CN1CCC23c4c5ccc(c4OC2C(C=CC3C1C5)O)O
  OpenEye OEToolkits 1.5.0: C[N@]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)O
• Formula: C17 H19 N O3
• Name: (7R,7AS,12BS)-3-METHYL-2,3,4,4A,7,7A-HEXAHYDRO-1H-4,12-METHANO[1]BENZOFURO[3,2-E]ISOQUINOLINE-7,9-DIOL;
  MORPHINE;
  (5A,6A)-7,8-DIDEHYDRO-4,5-EPOXY-17-METHYLMORPHINIAN-3,6-DIOL;
  MORPHIUM;
  MORPHIA;
  DOLCONTIN;
  DUROMORPH;
  MORPHINA;
  NEPENTHE
• ChEMBL: CHEMBL70
• DrugBank: DB00295
• ZINC: ZINC000003812983
• PDB chain: 7u62 Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7u62 Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): Y32 W91
• Binding residue (residue number reindexed from 1): Y34 W93
• Annotation score: 1

External links

• PDB: RCSB:7u62, PDBe:7u62, PDBj:7u62
• PDBsum: 7u62
• PubMed: 36513069