Profiling selectivity of chagasin mutants towards cysteine proteases cruzain or cathepsin L through molecular dynamics simulations Article Swipe
Núbia Prates Toman
,
Anna S. Kamenik
,
Lucianna Helene Santos
,
Florian Hofer
,
Klaus R. Liedl
,
Rafaela Salgado Ferreira
·
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1080/07391102.2020.1796797
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1080/07391102.2020.1796797
Chagasin, an endogenous cysteine protease inhibitor from Trypanosoma cruzi, can control the activity of the parasitic cruzain and its homologous human cathepsin L. While chagasin inhibits both enzymes with similar potency, mutations have different effects on binding to these enzymes. Mutants T31A and T31A/T32A bind well to cathepsin L, but their affinity for cruzain drops ∼40 to 140–fold. On the other hand, the mutant W93A binds well to cruzain, but it loses potency against cathepsin L. Here, we employed molecular dynamics simulations to understand the selectivity in inhibition of cruzain or cathepsin L by chagasin mutants W93A, T31A, and T31A/T32A. Our results allowed profiling the nonbonded interactions in the interfaces of each mutant with these cysteine proteases. Additionally, we observed differences in the binding conformation of the chagasin loops L2 and L6 of the W93A mutant, favoring interactions with cruzain and reducing interactions with cathepsin L. These differences are associated with a partial dissociation of the W93A-cathepsin L complex, providing a likely cause for the selectivity of the mutant W93A towards cruzain. Communicated by Ramaswamy H. Sarma.
Related Topics
Concepts
Cysteine protease
Cathepsin
Cathepsin L
Proteases
Mutant
Biochemistry
Cysteine
Chemistry
Cathepsin B
Cathepsin D
Cathepsin O
Trypanosoma cruzi
Enzyme
Molecular biology
Biology
Gene
Parasite hosting
Computer science
World Wide Web
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1080/07391102.2020.1796797
- OA Status
- green
- Cited By
- 5
- References
- 35
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3043988324
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W3043988324Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1080/07391102.2020.1796797Digital Object Identifier
- Title
-
Profiling selectivity of chagasin mutants towards cysteine proteases cruzain or cathepsin L through molecular dynamics simulationsWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2020Year of publication
- Publication date
-
2020-07-25Full publication date if available
- Authors
-
Núbia Prates Toman, Anna S. Kamenik, Lucianna Helene Santos, Florian Hofer, Klaus R. Liedl, Rafaela Salgado FerreiraList of authors in order
- Landing page
-
https://doi.org/10.1080/07391102.2020.1796797Publisher landing page
- Open access
-
YesWhether a free full text is available
- OA status
-
greenOpen access status per OpenAlex
- OA URL
-
https://figshare.com/articles/journal_contribution/Profiling_selectivity_of_chagasin_mutants_towards_cysteine_proteases_cruzain_or_cathepsin_L_through_molecular_dynamics_simulations/12853233Direct OA link when available
- Concepts
-
Cysteine protease, Cathepsin, Cathepsin L, Proteases, Mutant, Biochemistry, Cysteine, Chemistry, Cathepsin B, Cathepsin D, Cathepsin O, Trypanosoma cruzi, Enzyme, Molecular biology, Biology, Gene, Parasite hosting, Computer science, World Wide WebTop concepts (fields/topics) attached by OpenAlex
- Cited by
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5Total citation count in OpenAlex
- Citations by year (recent)
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2025: 1, 2023: 2, 2022: 1, 2021: 1Per-year citation counts (last 5 years)
- References (count)
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35Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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