Structure of PDB 2ajv Chain L Binding Site BS01

Receptor Information

>2ajv Chain L (length=216) Species: 10090 (Mus musculus)

DIVITQDELSNPVTSGESVSISCRSSRSLLYKDGRTYLNWFLQRPGQSPQ
LLIYLMSTRASGVSDRFSGSGSGTDFTLEISRVKAEDVGVYYCQQFVEYP
FTFGSGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNR

Ligand information

• Ligand ID: COC
• InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
• InChIKey: ZPUCINDJVBIVPJ-LJISPDSOSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
  CACTVS 3.341: COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
  CACTVS 3.341: COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
  OpenEye OEToolkits 1.5.0: C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
  ACDLabs 10.04: O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
• Formula: C17 H21 N O4
• Name: COCAINE
• ChEMBL: CHEMBL370805
• DrugBank: DB00907
• ZINC: ZINC000003875336
• PDB chain: 2ajv Chain L Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ajv Complete reaction cycle of a cocaine catalytic antibody at atomic resolution.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Y27D Y32 F91 V92 F96
• Binding residue (residue number reindexed from 1): Y31 Y37 F96 V97 F101
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0030183 B cell differentiation

Cellular Component

• GO:0005576 extracellular region
• GO:0005886 plasma membrane

External links

• PDB: RCSB:2ajv, PDBe:2ajv, PDBj:2ajv
• PDBsum: 2ajv
• PubMed: 16472740
• UniProt: P01837|IGKC_MOUSE Immunoglobulin kappa constant (Gene Name=Igkc)