Towards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational Dynamics
- Publication Date
- November 25, 2015
- Journal
- PLOS Computational Biology
- Authors
- Silvia Lovera, Maria Morando, Encarna Pucheta Martinez, Jorge L. Martinez Torrecuadrada, et al
- Volume
- 11
- Issue
- 11
- Pages
- e1004578
- DOI
- https://dx.plos.org/10.1371/journal.pcbi.1004578
- Publisher URL
- http://journals.plos.org/ploscompbiol/article?id=10.1371%2Fjournal.pcbi.1004578
- PubMed
- http://www.ncbi.nlm.nih.gov/pubmed/26606374
- PubMed Central
- http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4659586
- Europe PMC
- http://europepmc.org/abstract/MED/26606374
- Web of Science
- 000365801600036
- Scopus
- 84949294800
- Mendeley
- http://www.mendeley.com/research/towards-molecular-understanding-link-between-imatinib-resistance-kinase-conformational-dynamics
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Mendeley | Further Information
{"title"=>"Towards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational Dynamics", "type"=>"journal", "authors"=>[{"first_name"=>"Silvia", "last_name"=>"Lovera", "scopus_author_id"=>"54960413000"}, {"first_name"=>"Maria", "last_name"=>"Morando", "scopus_author_id"=>"56992663300"}, {"first_name"=>"Encarna", "last_name"=>"Pucheta-Martinez", "scopus_author_id"=>"56993986800"}, {"first_name"=>"Jorge L.", "last_name"=>"Martinez-Torrecuadrada", "scopus_author_id"=>"6602524724"}, {"first_name"=>"Giorgio", "last_name"=>"Saladino", "scopus_author_id"=>"23978674400"}, {"first_name"=>"Francesco L.", "last_name"=>"Gervasio", "scopus_author_id"=>"6603509498"}], "year"=>2015, "source"=>"PLoS Computational Biology", "identifiers"=>{"doi"=>"10.1371/journal.pcbi.1004578", "scopus"=>"2-s2.0-84949294800", "pui"=>"607184194", "issn"=>"15537358", "pmid"=>"26606374", "sgr"=>"84949294800"}, "id"=>"b8a7b1bf-420e-3066-8917-ec7359ca339c", "abstract"=>"Due to its inhibition of the Abl kinase domain in the BCR-ABL fusion protein, imatinib is strikingly effective in the initial stage of chronic myeloid leukemia with more than 90% of the patients showing complete remission. However, as in the case of most targeted anti-cancer therapies, the emergence of drug resistance is a serious concern. Several drug-resistant mutations affecting the catalytic domain of Abl and other tyrosine kinases are now known. But, despite their importance and the adverse effect that they have on the prognosis of the cancer patients harboring them, the molecular mechanism of these mutations is still debated. Here by using long molecular dynamics simulations and large-scale free energy calculations complemented by in vitro mutagenesis and microcalorimetry experiments, we model the effect of several widespread drug-resistant mutations of Abl. By comparing the conformational free energy landscape of the mutants with those of the wild-type tyrosine kinases we clarify their mode of action. It involves significant and complex changes in the inactive-to-active dynamics and entropy/enthalpy balance of two functional elements: the activation-loop and the conserved DFG motif. What is more the T315I gatekeeper mutant has a significant impact on the binding mechanism itself and on the binding kinetics.", "link"=>"http://www.mendeley.com/research/towards-molecular-understanding-link-between-imatinib-resistance-kinase-conformational-dynamics", "reader_count"=>35, "reader_count_by_academic_status"=>{"Professor > Associate Professor"=>2, "Researcher"=>12, "Student > Ph. D. Student"=>11, "Student > Postgraduate"=>2, "Student > Master"=>1, "Other"=>1, "Student > Bachelor"=>5, "Professor"=>1}, "reader_count_by_user_role"=>{"Professor > Associate Professor"=>2, "Researcher"=>12, "Student > Ph. D. Student"=>11, "Student > Postgraduate"=>2, "Student > Master"=>1, "Other"=>1, "Student > Bachelor"=>5, "Professor"=>1}, "reader_count_by_subject_area"=>{"Engineering"=>1, "Biochemistry, Genetics and Molecular Biology"=>7, "Agricultural and Biological Sciences"=>11, "Medicine and Dentistry"=>1, "Physics and Astronomy"=>3, "Chemistry"=>9, "Psychology"=>1, "Computer Science"=>2}, "reader_count_by_subdiscipline"=>{"Engineering"=>{"Engineering"=>1}, "Medicine and Dentistry"=>{"Medicine and Dentistry"=>1}, "Chemistry"=>{"Chemistry"=>9}, "Physics and Astronomy"=>{"Physics and Astronomy"=>3}, "Psychology"=>{"Psychology"=>1}, "Agricultural and Biological Sciences"=>{"Agricultural and Biological Sciences"=>11}, "Computer Science"=>{"Computer Science"=>2}, "Biochemistry, Genetics and Molecular Biology"=>{"Biochemistry, Genetics and Molecular Biology"=>7}}, "reader_count_by_country"=>{"Brazil"=>1, "United Kingdom"=>1, "Italy"=>1, "Croatia"=>1}, "group_count"=>0}CrossRef
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Scopus | Further Information
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Relative Metric
{"start_date"=>"2015-01-01T00:00:00Z", "end_date"=>"2015-12-31T00:00:00Z", "subject_areas"=>[]}Loading … 

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