Structure of PDB 1yei Chain L Binding Site BS02

Receptor Information

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

DIVMTQSPLTLSVTIGQPASISCKSSQSLLYSNGKTYLNWLLQRPGQSPK
RLIHLVSKLDSGVPDRITGSGSGTDFTLKISRVEAADLGVYYCVQGTHFP
YTFGGGTKLEILRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNEC

Ligand information

• Ligand ID: PGG
• InChI: InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)
• InChIKey: WLNKGRQBMNPVSJ-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NCC(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCC(=O)NCC(=O)O)O
  CACTVS 3.341: OC(=O)CNC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O
  CACTVS 3.341: OC(=O)CNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
• Formula: C12 H15 N2 O8 P
• Name: PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE;
  N-PYRIDOXYL-3-[2-AMINO-ETHOXY-METHYLENE]ALANINE-5-MONOPHOSPHATE
• DrugBank: DB08394
• ZINC: ZINC000002043201
• PDB chain: 1yei Chain L Residue 551

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1yei Crossreactivity, efficiency and catalytic specificity of an esterase-like 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
• Binding affinity: MOAD: Kd=35nM
  PDBbind-CN: -logKd/Ki=7.46,Kd=35nM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:1yei, PDBe:1yei, PDBj:1yei
• PDBsum: 1yei
• PubMed: 9826512
• UniProt: Q58EU8