Abstract: Objective: The relationship between the molecular dynamics behaviors of TsCL-1 and its catalytic properties was elucidatedbyanalyzingtheeffectsofthelarge-scalemolecularconcertedmotionsandfunctionofcysteineproteaseTsCL-1secreted fromCysticercuscellulose.Methods:TheEssentialDynamicAnalysiswasperformedtorevealthelargeconcertedmotionsofTsCL-1, andtofindouttherelationshipbetweenthemolecularmovementandthecatalyticfunctionoftheenzyme. Results:Themajormotion modesofTsCL-1wereconcerteddisplacementsofsubstrate-bindingregionsandofregionsnearthesubstrate-bindingsites,which resultedinchangesinshapeandsizeofsubstratepocketsand,asthus,wererelatedtosubstratebinding,orientation,catalysis,and productrelease. Conclusion: ThemajormotionmodesofTsCL-1arenotonlyrelatedtosubstratebinding,location,andcatalytic reactionofTsCL-1,butarealsobeneficialtothecatalyticfunction.

Key words: Cysticercosiscellulose, CysteineProteaseTsCL-1, essentialdynamicanalysis, large-scaleconcertedmotions, structuredynamics-functionrelationship