Structure of PDB 1riu Chain L Binding Site BS01

Receptor Information

>1riu Chain L (length=218) Species: 10090 (Mus musculus)

DIVMTQAAPSVPVTPGESVSISCRSSKSLLHSNGYTYLHWFLQRPGQSPQ
LLIYRVSNLASGVPDRFSGSGSGTAFTLRFSRVEAEDVGVYYCMQHLEYP
FTFGSGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPQDIT
VSWKIDGAERSSGVLNSWTDQDSSDSTYSMSSTLTLTKDEYERHSSYTCE
ATHKTSTSPITKSFNRGE

Ligand information

• Ligand ID: RBE
• InChI: InChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1
• InChIKey: CMYJDRSCSOXYHG-QNWHQSFQSA-N
• SMILES:
  CACTVS 3.341: [O-]C(=O)[CH]1[CH]2CC[CH](C[CH]1OC(=O)c3ccccc3)[NH2+]2
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)[O-])[NH2+]3
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)[O-])[NH2+]3
  CACTVS 3.341: [O-]C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c3ccccc3)[NH2+]2
  ACDLabs 10.04: [O-]C(=O)C3C1[NH2+]C(CC1)CC3OC(=O)c2ccccc2
• Formula: C15 H17 N O4
• Name: 3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
  NOR-BENZOYLECGONINE
• ZINC: ZINC000004805032
• PDB chain: 1riu Chain H Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1riu Carving a Binding Site: Structural Study of an Anti-Cocaine Antibody in Complex with Three Cocaine Analogs
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y32 H91
• Binding residue (residue number reindexed from 1): Y37 H96
• Annotation score: 1

External links

• PDB: RCSB:1riu, PDBe:1riu, PDBj:1riu
• PDBsum: 1riu