Structure of PDB 1kno Chain D Binding Site BS01

Receptor Information

>1kno Chain D (length=220) Species: 10090 (Mus musculus)

DVKLVESGGGLVQPGGSRKLSCAASGFTFSSFGMHWVRQAPEKGLEWVAY
ISSGSSTIYYADTVKGRFTISRDNPKNTLFLQMTSLRSEDTAMYYCARGD
YYGSRGAYWGQGTLVTVSAAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKG
YFPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSIT
CNVAHPASSTKVDKKIEPRG

Ligand information

• Ligand ID: PNP
• InChI: InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)
• InChIKey: VJPXTXIEAOSJBR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
  ACDLabs 10.04: O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)C
  OpenEye OEToolkits 1.5.0: C[P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
  CACTVS 3.341: C[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
  CACTVS 3.341: C[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
• Formula: C7 H8 N O5 P
• Name: METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER;
  4-NITROPHENYL HYDROGEN METHYLPHOSPHONATE
• DrugBank: DB08413
• PDB chain: 1kno Chain D Residue 552

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1kno Crystal structure of the complex of a catalytic antibody Fab fragment with a transition state analog: structural similarities in esterase-like catalytic antibodies.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): H35 G99 D100 Y101 Y102 W109
• Binding residue (residue number reindexed from 1): H35 G99 D100 Y101 Y102 W109
• Annotation score: 1

External links

• PDB: RCSB:1kno, PDBe:1kno, PDBj:1kno
• PDBsum: 1kno
• PubMed: 8524836
• UniProt: P01863|GCAA_MOUSE Ig gamma-2A chain C region, A allele (Gene Name=Ighg)