Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity-Reference-Cited by-同舟云学术

Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity

Published:2017-10-26 Issue:1 Volume:86 Page:43-56
ISSN:0887-3585
Container-title:Proteins: Structure, Function, and Bioinformatics
language:en
Short-container-title:Proteins

Author:

Shi Danfeng¹,Bai Qifeng²,Zhou Shuangyan¹³,Liu Xuewei¹,Liu Huanxiang¹³,Yao Xiaojun¹⁴^ORCID

Affiliation:

1. Department of Chemistry, State Key Laboratory of Applied Organic Chemistry; Lanzhou University; Lanzhou China

2. Key Laboratory of Preclinical Study for New Drugs of Gansu Province, School of Basic Medical Sciences; Lanzhou University; Lanzhou Gansu China

3. School of Pharmacy; Lanzhou University; Lanzhou China

4. State Key Laboratory of Quality Research in Chinese Medicine; Macau Institute for Applied Research in Medicine and Health, Macau University of Science and Technology; Taipa Macau China

Funder

National Natural Science Foundation of China

Publisher

Wiley

Subject

Molecular Biology,Biochemistry,Structural Biology

Reference66 articles.

1. Atomic structure of FKBP-FK506, an immunophilin-immunosuppressant complex;Duyne;Science.,1991

2. Receptor accessory folding helper enzymes: the functional role of peptidyl prolyl cis/trans isomerases;Schiene-Fischer;FEBS Lett.,2001

3. The Hsp90-binding peptidylprolyl isomerase FKBP52 potentiates glucocorticoid signaling in vivo;Riggs;EMBO J.,2003

4. Structural characterization of the PPIase domain of FKBP51, a cochaperone of human Hsp90;Bracher;Acta Crystallogr D Biol Crystallogr.,2011

5. FKBP51 and FKBP52 in signaling and disease;Storer;Trends Endocrinol Metab.,2011

Cited by 37 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Theoretical study on the design of allosteric inhibitors of diabetes associated protein PTP1B;Frontiers in Pharmacology;2024-08-22

2. Selective mechanism of inhibitors to two bromodomains of BRD4 revealed by multiple replica molecular dynamics simulations and free energy analyses;Chinese Journal of Chemical Physics;2023-12-01

3. Theoretical Studies on Selectivity of HPK1/JAK1 Inhibitors by Molecular Dynamics Simulations and Free Energy Calculations;International Journal of Molecular Sciences;2023-01-31

4. Simulation of the ligand-leaving process of the human heat shock protein;Physical Chemistry Chemical Physics;2023

5. Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes;Journal of Enzyme Inhibition and Medicinal Chemistry;2022-11-07