Structure of PDB 1kn4 Chain H Binding Site BS01

Receptor Information

>1kn4 Chain H (length=222) Species: 10090 (Mus musculus)

EMQLQQSGAELLRPGTSVKLSCKTSGYIFTSYWIHWVKQRSGQGLEWIAR
IYPGTGSTYYNEKFKGKATLTADKSSSTAYMQLSTLKSEDSAVYFCTRWG
FIPVREDYVMDYWGQGTLVTVSSAKTTAPSVYPLAPVCGDTTGSSVTLGC
LVKGYFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPS
QSITCNVAHPASSTKVDKKIEP

Ligand information

• Ligand ID: PDE
• 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-/m0/s1
• InChIKey: KBXXIYHMPQZHCH-VIFPVBQESA-N
• SMILES:
  ACDLabs 10.04: O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NC(C(=O)O)C
  OpenEye OEToolkits 1.5.0: C[C@@H](C(=O)O)NC(=O)CCC[P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
  CACTVS 3.341: C[CH](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-]
  CACTVS 3.341: C[C@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
• Formula: C13 H17 N2 O8 P
• Name: PARA-NITROPHENYL PHOSPHONOBUTANOYL D-ALANINE
• DrugBank: DB08411
• ZINC: ZINC000006486903
• PDB chain: 1kn4 Chain L Residue 551

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1kn4 Remarkable remote chiral recognition in a reaction mediated by a catalytic antibody.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): H35 R50 W95 F97 Y100D
• Binding residue (residue number reindexed from 1): H35 R50 W99 F101 Y108
• Annotation score: 1

External links

• PDB: RCSB:1kn4, PDBe:1kn4, PDBj:1kn4
• PDBsum: 1kn4
• PubMed: 11878955
• UniProt: P01863|GCAA_MOUSE Ig gamma-2A chain C region, A allele (Gene Name=Ighg)