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Insights into mechanisms of MALT1 allostery from NMR and AlphaFold dynamic analyses.
Wallerstein, Johan; Han, Xiao; Levkovets, Maria; Lesovoy, Dmitry; Malmodin, Daniel; Mirabello, Claudio; Wallner, Björn; Sun, Renhua; Sandalova, Tatyana; Agback, Peter; Karlsson, Göran; Achour, Adnane; Agback, Tatiana; Orekhov, Vladislav.
Afiliación
  • Wallerstein J; Department of Chemistry and Molecular Biology, University of Gothenburg, Box 465, SE-40530, Gothenburg, Sweden.
  • Han X; Science for Life Laboratory, Department of Medicine, Solna, Karolinska Institute, SE-17165, Solna, Sweden.
  • Levkovets M; Division of Infectious Diseases, Karolinska University Hospital, SE­171 76, Stockholm, Sweden.
  • Lesovoy D; Swedish NMR Centre, University of Gothenburg, Box 465, SE-40530, Gothenburg, Sweden.
  • Malmodin D; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry RAS, 117997, Moscow, Russia.
  • Mirabello C; Swedish NMR Centre, University of Gothenburg, Box 465, SE-40530, Gothenburg, Sweden.
  • Wallner B; Dept of Physics, Chemistry and Biology, Linköping University, 581 83, Linköping, Sweden.
  • Sun R; National Bioinformatics Infrastructure Sweden, Science for Life Laboratory, Solna, Sweden.
  • Sandalova T; National Bioinformatics Infrastructure Sweden, Science for Life Laboratory, Solna, Sweden.
  • Agback P; Science for Life Laboratory, Department of Medicine, Solna, Karolinska Institute, SE-17165, Solna, Sweden.
  • Karlsson G; Division of Infectious Diseases, Karolinska University Hospital, SE­171 76, Stockholm, Sweden.
  • Achour A; Science for Life Laboratory, Department of Medicine, Solna, Karolinska Institute, SE-17165, Solna, Sweden.
  • Agback T; Division of Infectious Diseases, Karolinska University Hospital, SE­171 76, Stockholm, Sweden.
  • Orekhov V; Department of Molecular Sciences, Swedish University of Agricultural Sciences, PO Box 7015, SE-750 07, Uppsala, Sweden.
Commun Biol ; 7(1): 868, 2024 Jul 16.
Article en En | MEDLINE | ID: mdl-39014105
ABSTRACT
Mucosa-associated lymphoid tissue lymphoma-translocation protein 1 (MALT1) is an attractive target for the development of modulatory compounds in the treatment of lymphoma and other cancers. While the three-dimensional structure of MALT1 has been previously determined through X-ray analysis, its dynamic behaviour in solution has remained unexplored. We present here dynamic analyses of the apo MALT1 form along with the E549A mutation. This investigation used NMR 15N relaxation and NOE measurements between side-chain methyl groups. Our findings confirm that MALT1 exists as a monomer in solution, and demonstrate that the domains display semi-independent movements in relation to each other. Our dynamic study, covering multiple time scales, along with the assessment of conformational populations by Molecular Dynamic simulations, Alpha Fold modelling and PCA analysis, put the side chain of residue W580 in an inward position, shedding light at potential mechanisms underlying the allosteric regulation of this enzyme.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación de Dinámica Molecular / Proteína 1 de la Translocación del Linfoma del Tejido Linfático Asociado a Mucosas Límite: Humans Idioma: En Revista: Commun Biol Año: 2024 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Reino Unido
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación de Dinámica Molecular / Proteína 1 de la Translocación del Linfoma del Tejido Linfático Asociado a Mucosas Límite: Humans Idioma: En Revista: Commun Biol Año: 2024 Tipo del documento: Article País de afiliación: Suecia Pais de publicación: Reino Unido