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Evaluation of residue variability in a conformation-specific context and during evolutionary sequence reconstruction narrows drug resistance selection in Abl1 tyrosine kinase
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences. Univ Sao Paulo, Brazil.ORCID iD: 0000-0003-1868-751X
Linnaeus University, Faculty of Health and Life Sciences, Department of Chemistry and Biomedical Sciences.ORCID iD: 0000-0002-9300-614X
2022 (English)In: Protein Science, ISSN 0961-8368, E-ISSN 1469-896X, Vol. 31, no 7, article id e4354Article in journal (Refereed) Published
Abstract [en]

Diseases with readily available therapies may eventually prevail against the specific treatment by the acquisition of resistance. The constitutively active Abl1 tyrosine kinase known to cause chronic myeloid leukemia is an example, where patients may experience relapse after small inhibitor drug treatment. Mutations in the Abl1 tyrosine kinase domain (Abl1-KD) are a critical source of resistance and their emergence depends on the conformational states that have been observed experimentally: the inactive state, the active state, and the intermediate inactive state that resembles Src kinase. Understanding how resistant positions and amino acid identities are determined by selection pressure during drug treatment is necessary to improve future drug development or treatment decisions. We carry out in silico site-saturation mutagenesis over the Abl1-KD structure in a conformational context to evaluate the in situ and conformational stability energy upon mutation. Out of the 11 studied resistant positions, we determined that 7 of the resistant mutations favored the active conformation of Abl1-KD with respect to the inactive state. When, instead, the sequence optimization was modeled simultaneously at resistant positions, we recovered five known resistant mutations in the active conformation. These results suggested that the Abl1 resistance mechanism targeted substitutions that favored the active conformation. Further sequence variability, explored by ancestral reconstruction in Abl1-KD, showed that neutral genetic drift, with respect to amino acid variability, was specifically diminished in the resistant positions. Since resistant mutations are susceptible to chance with a certain probability of fixation, combining methodologies outlined here may narrow and limit the available sequence space for resistance to emerge, resulting in more robust therapeutic treatments over time.

Place, publisher, year, edition, pages
John Wiley & Sons, 2022. Vol. 31, no 7, article id e4354
Keywords [en]
Abl1, ancestral reconstruction, conformational energy, kinase, resistant positions
National Category
Biochemistry and Molecular Biology
Research subject
Chemistry, Biochemistry
Identifiers
URN: urn:nbn:se:lnu:diva-115191DOI: 10.1002/pro.4354ISI: 000811637200001PubMedID: 35762721Scopus ID: 2-s2.0-85132874924OAI: oai:DiVA.org:lnu-115191DiVA, id: diva2:1681455
Available from: 2022-07-06 Created: 2022-07-06 Last updated: 2023-02-21Bibliographically approved

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Otsuka, Felipe A. M.Bjelic, Sinisa

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