Structure of PDB 2ajx Chain H Binding Site BS01

Receptor Information

>2ajx Chain H (length=219) Species: 10090 (Mus musculus)

EVKLSESGPGLVKPSQSLSLTCTVTGYSITTNYAWTWIRQFPGNKLEWMG
YIRSSVITRYNPSLKSRISITQDTSKNQFFLQLNSVTTEDTATYYCARYD
YYGNTGDYWGQGTSVTVSSAKTTPPSVYPLAPGTAALKSSMVTLGCLVKG
YFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLTSSVTVPSSTWPSQTVT
CNVAHPASSTKVDKKIVPR

Ligand information

• Ligand ID: TGN
• InChI: InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1
• InChIKey: WJTKWTJTOSZMKO-PMOUVXMZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN1C2CCC1C(C(C2)OP(=O)(c3ccccc3)O)C(=O)OC
  OpenEye OEToolkits 1.5.0: C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O[P@](=O)(c3ccccc3)O)C(=O)OC
  CACTVS 3.341: COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)O[P](O)(=O)c3ccccc3
  ACDLabs 10.04: O=C(OC)C3C1N(C)C(CC1)CC3OP(=O)(O)c2ccccc2
  CACTVS 3.341: COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)O[P@](O)(=O)c3ccccc3
• Formula: C16 H22 N O5 P
• Name: 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER
• DrugBank: DB08618
• ZINC: ZINC000016051773
• PDB chain: 2ajx Chain L Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ajx Complete reaction cycle of a cocaine catalytic antibody at atomic resolution.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): Y50 R52 D96 Y97
• Binding residue (residue number reindexed from 1): Y51 R53 D100 Y101
• Annotation score: 1

External links

• PDB: RCSB:2ajx, PDBe:2ajx, PDBj:2ajx
• PDBsum: 2ajx
• PubMed: 16472740
• UniProt: Q5M842