Studies on Crystal Structure, Conformation Analysis ofa New Designed Hapten Containing Sulfur

Gui Yang Xie, Ya Li Kong, Jun Mei Wang, Xiao Jie Xu, Sheng Jin

Research output: Contribution to journalArticle

Abstract

The crystal structure of a new designed hapten N-benzoyl tauryl phenylalanine was studied by XRD . The results showed that the configuration of sulfur atom is tetrahedron, -SO2NH- is close to transition state of amide hydrolysis and there are several intermolecular hydrogen bonds. The crystal structure was optimized by Molgen program, and then compared with the hapten that contain phosphorus. The conformation analysis of N-S-C and N-P-C bonds showed that N-S-C had only one single low energy conformer. Their charges were also calculated by MOPAC program (AM1 calculation), and it is found that the charge distribution around S atom is very close to that of the P atom. Those results showed that the molecule could be used to induce antibodies with CPA activity.

Original languageEnglish (US)
Pages (from-to)893-894
Number of pages2
JournalKao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
Volume20
Issue number6
Publication statusPublished - Jun 10 1999

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Keywords

  • Antibody enzyme
  • Hapten enzyme
  • Molecular design
  • Peptide hydrolysis

ASJC Scopus subject areas

  • Chemistry(all)

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