Data from molecular dynamics simulations in support of the role of human CES1 in the hydrolysis of Amplex Red

被引：2

作者：

Vistoli, Giulio ^{[1
]}

Treumann, Achim ^{[2
]}

von Zglinicki, Thomas ^{[3
,4
]}

Miwa, Satomi ^{[3
,4
]}

机构：

[1] Univ Milan, Dept Pharmaceut Sci, Via Mangiagalli 25, I-20133 Milan, Italy

[2] Newcastle Univ, Prot & Proteome Anal, Devonshire Bldg,Devonshire Terrace, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England

[3] Newcastle Univ, Inst Cell & Mol Biosci, Campus Ageing & Vital, Newcastle Upon Tyne NE4 5PL, Tyne & Wear, England

[4] Newcastle Univ, Ageing Res Labs, Inst Ageing, Campus Ageing & Vitality, Newcastle Upon Tyne NE4 5PL, Tyne & Wear, England

来源：

DATA IN BRIEF | 2016年 / 6卷

基金：

英国生物技术与生命科学研究理事会;

关键词：

D O I：

10.1016/j.dib.2016.01.031

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

This data article contains the results of molecular dynamics (MD) simulations performed to assess the stability of the previously computed complex between the hCES1 structure and the Amplex Red (AR) substrate (Miwa et al., 2015) [1] and to compare the dynamic behavior of this complex with that of the corresponding hCES1-deacetylAR product. The study involves both standard molecular dynamics (MD) and steered (SMD) simulations to offer a quantitative comparison of the stability for the two complexes. With regard the standard MD runs, the data article graphically reports the r.m.s.d. profile of the ligand's atoms as well as the dynamic behavior of key contacts involving the catalytic Ser221 residue. The SMD simulations provide a comparison of the pull forces required to undock the two ligands and reveal that Van der Waals and hydrophobic interactions play a key role in complex stabilization. (C) 2016 The Authors. Published by Elsevier Inc.

引用

页码：865 / 870

页数：6

共 5 条

[1] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].