Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALK.

作者: Xiaotian Kong , Huiyong Sun , Peichen Pan , Feng Zhu , Shan Chang

DOI: 10.1039/C7CP08241J

关键词:

摘要: Anaplastic lymphoma kinase (ALK) has been regarded as a promising target for the therapy of various cancers. A large number of ALK inhibitors with diverse scaffolds have been …

参考文章(71)
C C Smith, K Lin, A Stecula, A Sali, N P Shah, FLT3 D835 mutations confer differential resistance to type II FLT3 inhibitors Leukemia. ,vol. 29, pp. 2390- 2392 ,(2015) , 10.1038/LEU.2015.165
Huiyong Sun, Sheng Tian, Shunye Zhou, Youyong Li, Dan Li, Lei Xu, Mingyun Shen, Peichen Pan, Tingjun Hou, Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations Scientific Reports. ,vol. 5, pp. 8457- 8457 ,(2015) , 10.1038/SREP08457
Bill R. Miller, T. Dwight McGee, Jason M. Swails, Nadine Homeyer, Holger Gohlke, Adrian E. Roitberg, MMPBSA.py: An Efficient Program for End-State Free Energy Calculations. Journal of Chemical Theory and Computation. ,vol. 8, pp. 3314- 3321 ,(2012) , 10.1021/CT300418H
Ajay N. Jain, Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine. Journal of Medicinal Chemistry. ,vol. 46, pp. 499- 511 ,(2003) , 10.1021/JM020406H
Woody Sherman, Tyler Day, Matthew P. Jacobson, Richard A. Friesner, Ramy Farid, Novel procedure for modeling ligand/receptor induced fit effects. Journal of Medicinal Chemistry. ,vol. 49, pp. 534- 553 ,(2006) , 10.1021/JM050540C
Richard A. Friesner, Jay L. Banks, Robert B. Murphy, Thomas A. Halgren, Jasna J. Klicic, Daniel T. Mainz, Matthew P. Repasky, Eric H. Knoll, Mee Shelley, Jason K. Perry, David E. Shaw, Perry Francis, Peter S. Shenkin, Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. Journal of Medicinal Chemistry. ,vol. 47, pp. 1739- 1749 ,(2004) , 10.1021/JM0306430
Huiyong Sun, Youyong Li, Sheng Tian, Junmei Wang, Tingjun Hou, P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape PLoS Computational Biology. ,vol. 10, pp. e1003729- ,(2014) , 10.1371/JOURNAL.PCBI.1003729
Koen H. G. Verschueren, Frank Seljée, Henriëtte J. Rozeboom, Kor H. Kalk, Bauke W. Dijkstra, Crystallographic analysis of the catalytic mechanism of haloalkane dehalogenase Nature. ,vol. 363, pp. 693- 698 ,(1994) , 10.1038/363693A0
R. O. Dror, D. H. Arlow, P. Maragakis, T. J. Mildorf, A. C. Pan, H. Xu, D. W. Borhani, D. E. Shaw, Activation mechanism of the β2-adrenergic receptor Proceedings of the National Academy of Sciences of the United States of America. ,vol. 108, pp. 18684- 18689 ,(2011) , 10.1073/PNAS.1110499108
Young Lim Choi, Manabu Soda, Yoshihiro Yamashita, Toshihide Ueno, Junpei Takashima, Takahiro Nakajima, Yasushi Yatabe, Kengo Takeuchi, Toru Hamada, Hidenori Haruta, Yuichi Ishikawa, Hideki Kimura, Tetsuya Mitsudomi, Yoshiro Tanio, Hiroyuki Mano, EML4-ALK Mutations in Lung Cancer That Confer Resistance to ALK Inhibitors The New England Journal of Medicine. ,vol. 363, pp. 1734- 1739 ,(2010) , 10.1056/NEJMOA1007478