Theoretical Studies on the Biochemical Roles of Zn 


Vol. 34,  No. 3, pp. 232-238, Jun.  1990


PDF
  Abstract

Zn의 생화학적 역할을 연구하기 위하여, 간단한 모델시스템을 설정하였다. 즉, Zn가 리간드인 OH2나 NH3와 배위결합을 이루거나 carboxypeptidase A (CPA)의 기질에 해당하는 펩티드의 O=C-와 배위결합을 할 때, 그 기하학적 구조 및 net atomic charge의 변화를 조사하였다. Double Zeta basis set를 사용한 ab initio HF-SCF 계산에 의하면, Zn는 이들 리간드의 O-H, N-H, O=C-를 매우 polar하게 만든다. 특히, 펩티드의 탄소는 친전자성이 매우 증가하여, nucleophile의 공격을 용이하게 받을 수 있을 것으로 예측되었다. 또한, CPA에서 Zn 주위에 있는 리간드의 분자배위 상태를 조사하기 위하여, CPA+glycyltyrosine complex에 관한 molecular mechanics방법을 적용하였다. 이 결과를 X-ray 결과와 비교하였을 때, Zn는 4배위 결합 이외에 물분자도 관여할 것으로 예측된다. To study the biological roles of Zn, we investigated simple model systems of Zn++, coordinated with OH2 or NH3, or with O=C- in peptide. The geometrical structures and net atomic charges were calculated by the ab initio HF-SCF theory using double zeta basis sets. The ligands of O-H, N-H, and O=C- are very polar due to Zn++. Therefore, the carbon atom in peptide becomes so electrophilic that it can be easily attacked by other nucleophiles. In addition, to understand how Zn++ is coordinated with ligands in enzyme, a molecular mechanics method is applied to the system of the enzyme of carboxypeptidase A (CPA) with the substrate of glycyltyrosine. From our results, it appears that the Zn ion is coordinated not only by four ligands in enzyme and substrate but also by one water molecule.

  Statistics
Cumulative Counts from November, 2022
Multiple requests among the same browser session are counted as one view. If you mouse over a chart, the values of data points will be shown.


  Cite this article

[IEEE Style]

H. S. Kim and K. S. Kim, "Theoretical Studies on the Biochemical Roles of Zn," Journal of the Korean Chemical Society, vol. 34, no. 3, pp. 232-238, 1990. DOI: .

[ACM Style]

Ho Soon Kim and Kwang Soo Kim. 1990. Theoretical Studies on the Biochemical Roles of Zn. Journal of the Korean Chemical Society, 34, 3, (1990), 232-238. DOI: .

Search
(IN TITLE, AUTHOR, ABSTRACT,KEYWORDS)

Advanced Search ▼

POPULAR KEYWORDS
(TOP 10 KEYWORDS)

Recent Publications
(LAST 3 YEARS)

ISSN(Print) 1017-2548
ISSN(Online) 2234-8530