Structure of PDB 1kn2 Chain L Binding Site BS03

Receptor Information

>1kn2 Chain L (length=219) Species: 10090 (Mus musculus)

DIVMTQSPLTLSVTIGQPASISCKSSQSLLYSNGKTYLNWLLQRPGQSPK
RLIHLVSKLDSGVPDRITGSGSGTDFTLKISRVEAADLGVYYCVQGTHFP
YTFGGGTKLEILRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNEC

Ligand information

• Ligand ID: PNE
• InChI: InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1
• InChIKey: KBXXIYHMPQZHCH-SECBINFHSA-N
• SMILES:
  ACDLabs 10.04: O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NC(C(=O)O)C
  CACTVS 3.341: C[CH](NC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
  CACTVS 3.341: C[C@@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)NC(=O)CCCP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
  OpenEye OEToolkits 1.5.0: CC(C(=O)O)NC(=O)CCC[P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
• Formula: C13 H17 N2 O8 P
• Name: PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE
• DrugBank: DB08377
• ZINC: ZINC000006491491
• PDB chain: 1kn2 Chain L Residue 551

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1kn2 Remarkable remote chiral recognition in a reaction mediated by a catalytic antibody.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Y27D Y32 G91 Y96 F98
• Binding residue (residue number reindexed from 1): Y31 Y37 G96 Y101 F103
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:1kn2, PDBe:1kn2, PDBj:1kn2
• PDBsum: 1kn2
• PubMed: 11878955
• UniProt: Q58EU8