Structure of PDB 8s4h Chain B Binding Site BS01

Receptor Information

>8s4h Chain B (length=110) Species: 10090 (Mus musculus)

DIILTQDELSVTSGESVSISCRSSKSLLYKDGKTYLNWFLQRPGQSPQLL
IYLMSTRASGVSDRFSGSGSGTDFTLEISRVKAEDVGVYYCQQLVEYPYT
FGGGTKLEIK

Ligand information

• Ligand ID: RBR
• InChI: InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: YXRDKMPIGHSVRX-OOJCLDBCSA-N
• SMILES:
  ACDLabs 12.01: C=CC[N+]1(CCCC1)C1CC2C3CCC4CC(O)C(CC4(C)C3CCC2(C)C1OC(C)=O)N1CCOCC1
  CACTVS 3.385: CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CCCC6)CC=C
  CACTVS 3.385: CC(=O)O[CH]1[CH](C[CH]2[CH]3CC[CH]4C[CH](O)[CH](C[C]4(C)[CH]3CC[C]12C)N5CCOCC5)[N+]6(CCCC6)CC=C
  OpenEye OEToolkits 2.0.7: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
  OpenEye OEToolkits 2.0.7: CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
• Formula: C32 H53 N2 O4
• Name: rocuronium
• ChEMBL: CHEMBL1201244
• DrugBank: DB00728
• ZINC: ZINC000053229445
• PDB chain: 8s4h Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8s4h Rocuronium-specific antibodies drive perioperative anaphylaxis but can also function as reversal agents in preclinical models.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Y27D Y32 L91 V92 Y94 Y96
• Binding residue (residue number reindexed from 1): Y29 Y35 L94 V95 Y97 Y99
• Annotation score: 1

External links

• PDB: RCSB:8s4h, PDBe:8s4h, PDBj:8s4h
• PDBsum: 8s4h
• PubMed: 39259810