Dynamics of 3′‐Cytidine Monophosphate Bound to Ribonuclease A — A Molecular Dynamic Simulation Study

Kuei‐Jen ‐J Lee*, Tai‐Huang ‐H Huang

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

摘要

Molecular dynamic simulations of the 3′‐cytidine monophosphate (3′‐CMP)/RNase A complex were carried out at three temperatures, 273 K, 300 K and 323 K. The trajectories obtained allowed us to calculate the dynamics of 3′‐CMP in protein complex. The O‐P bond was found to exert angular fluctuations with an average magnitude of 20° 26°, and 30° at 273 K, 300 K, and 323 K, respectively. These values compare quite favorably with those obtained from lineshape simulation of the 31P NMR powder patterns. The magnitude of the translational fluctuation of the center of mass of the ligand was found to be in the range of 0.17 A to 0.21 Å. On the other hand, the phosphate atom was found to fluctuate with amplitude ranging from 0.22 Å to 0.42 Å, depending on orientation. Fluctuation of the dihedral angle, defined by P‐O3‐C3‐C4′ bonds of the ligand, was more restricted in the protein complex as compared to that in free form. The average number of hydrogen bonds formed between the phosphate group and the protein moiety was 1.6 at 273 K and 1.2 at 323 K.

原文英語
頁(從 - 到)899-905
頁數7
期刊Journal of the Chinese Chemical Society
42
發行號6
DOIs
出版狀態已發佈 - 1995 12月
對外發佈

ASJC Scopus subject areas

  • 化學 (全部)

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