Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 11, Issue 6, Pages 1357-1368Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633612500927
Keywords
Neocarzinostatin; enediyne ring chromophore release; molecular simulation; essential dynamics sampling; ligand release
Categories
Funding
- NSFC
- Ministry of Education of PRC China
- Jilin University [21103066, 21073075, 21173097, 20100061110046, 450060445069, 450060481446, 2012cb932800]
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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 Chem 281: 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.
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