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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

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XI ZHAO

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

Corresponding author.

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XIAN-LI FENG

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

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XUECHENG CHEN

Institute of Chemical and Environment Engineering, West Pomeranian University of Technology, Szczecinul. Pulaskiego 10, 70-322 Szczecin, Poland

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EWA BOROWIAK-PALEN

Institute of Chemical and Environment Engineering, West Pomeranian University of Technology, Szczecinul. Pulaskiego 10, 70-322 Szczecin, Poland

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, and

XU-RI HUANG

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China

Corresponding author.

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https://doi.org/10.1142/S0219633612500927Cited by:4 (Source: Crossref)

Abstract

Neocarzinostatin (NCS) is an antitumor chromophore carrier protein with many applications in clinical use such as drug delivery system; however, so far its chromophore-releasing mechanism remains unclear. In this contribution the process and pathway of the chromophore releasing from holoprotein are revealed by conventional molecular dynamics simulations and essential dynamics (ED) sampling method. The results are consistent with the model for ligand release proposed in [D. H. Chin et al., J Biol Chem281:16025, 2006]. The further analysis suggests that the conformational changes of loop 99–104 and motions of side-chain of residue Phe78 are important factors for chromophore release; the opening state of loop 99–104 is a precondition for the release of ligand.

Keywords:

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