The architecture of EGFR’s basal complexes reveals autoinhibition mechanisms in dimers and oligomers

Autor: Laura C. Zanetti-Domingues, Dimitrios Korovesis, Sarah R. Needham, Christopher J. Tynan, Shiori Sagawa, Selene K. Roberts, Antonija Kuzmanic, Elena Ortiz-Zapater, Purvi Jain, Rob C. Roovers, Alireza Lajevardipour, Paul M. P. van Bergen en Henegouwen, George Santis, Andrew H. A. Clayton, David T. Clarke, Francesco L. Gervasio, Yibing Shan, David E. Shaw, Daniel J. Rolfe, Peter J. Parker, Marisa L. Martin-Fernandez

Publikováno v: Nature Communications, Vol 9, Iss 1, Pp 1-17 (2018)

To prevent ligand-independent dimerisation the epidermal growth factor receptor (EGFR) is autoinhibited by an extracellular dimer interaction. Here, the authors use several imaging technologies and simulations to provide structural insights on the in

Externí odkaz: https://doaj.org/article/d8f1227aa2394ee08a80e9812006d6b2

Investigating Cryptic Binding Sites by Molecular Dynamics Simulations

Autor: Gregory R. Bowman, Julien Michel, Antonija Kuzmanic, Francesco Luigi Gervasio, Jordi Juárez-Jiménez

Publikováno v: Acc Chem Res
Accounts of Chemical Research, Vol. 53, No 3 (2020) pp. 654-661
Kuzmanic, A, Bowman, G R, Juarez-Jimenez, J, Michel, J & Gervasio, F L 2020, ' Investigating Cryptic Binding Sites by Molecular Dynamics Simulations ', Accounts of Chemical Research . https://doi.org/10.1021/acs.accounts.9b00613

This Account highlights recent advances and discusses major challenges in investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding sites are not visible in protein targets crystallized without a ligand and only becom

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e774bbff307e58452ab421804550a9c2
https://pubmed.ncbi.nlm.nih.gov/32134250

The Structure of the Pro-domain of Mouse proNGF in Contact with the NGF Domain

Autor: Robert Yan (1, 10), Havva Yalinca (2), Francesca Paoletti (3, 11), Francesco Gobbo (3), Laura Marchetti (3), Antonija Kuzmanic (2), Doriano Lamba (4) Francesco Luigi Gervasio (2, Petr V. Konarev (6, Antonino Cattaneo (3, Annalisa Pastore (1

Publikováno v: Structure (Lond.) 27 (2019): 78–89. doi:10.1016/j.str.2018.09.013
info:cnr-pdr/source/autori:Robert Yan (1, 10), Havva Yalinca (2), Francesca Paoletti (3, 11), Francesco Gobbo (3), Laura Marchetti (3), Antonija Kuzmanic (2), Doriano Lamba (4) Francesco Luigi Gervasio (2, 5), Petr V. Konarev (6, 7), Antonino Cattaneo (3, 8), Annalisa Pastore (1, 9)/titolo:The Structure of the Pro-domain of Mouse proNGF in Contact with the NGF Domain/doi:10.1016%2Fj.str.2018.09.013/rivista:Structure (Lond.)/anno:2019/pagina_da:78/pagina_a:89/intervallo_pagine:78–89/volume:27

Nerve Growth Factor (NGF) is an important neurotrophic factor involved in the regulation of cell differentiation, maintenance, growth and survival of target neurons. Expressed as a proNGF precursor, NGF is then matured by furin-mediated protease clea

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd4f07735678df1877a734597798782f
http://www.cnr.it/prodotto/i/392859

Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity

Autor: Antonija Kuzmanic, David J. Huggins, Charles A. Laughton, Edina Rosta, Syma Khalid, Philip C. Biggin, Jonathan W. Essex, Richard H. Henchman, Marc A. Dämgen, Sarah A. Harris, Marc W. van der Kamp, Mark S.P. Sansom, Adrian J. Mulholland, Julien Michel

Publikováno v: Huggins, D J, Biggin, P C, Dämgen, M A, Essex, J W, Harris, S A, Henchman, R H, Khalid, S, Kuzmanic, A, Laughton, C A, Michel, J, Mulholland, A J, Rosta, E, Sansom, M S P & Van Der Kamp, M W 2018, ' Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity ', Wiley Interdisciplinary Reviews: Computational Molecular Science, pp. e1393 . https://doi.org/10.1002/wcms.1393
Huggins, D J, Biggin, P C, Dämgen, M A, Essex, J W, Harris, S A, Henchman, R H, Khalid, S, Kuzmanic, A, Laughton, C A, Michel, J, Mulholland, A J, Rosta, E, Sansom, M S P & van der Kamp, M W 2018, ' Biomolecular simulations : from dynamics and mechanisms to computational assays of biological activity ', Wiley Interdisciplinary Reviews: Computational Molecular Science . https://doi.org/10.1002/wcms.1393

Biomolecular simulation is increasingly central to understanding and designing biological molecules and their interactions. Detailed, physics-based simulation methods are demonstrating rapidly growing impact in areas as diverse as biocatalysis, drug

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cbc6fb05cfcf37ad810ccfe120bb045
http://ora.ox.ac.uk/objects/uuid:

Determination of Ensemble-Average Pairwise Root Mean-Square Deviation from Experimental B-Factors

Autor: Bojan Zagrovic, Antonija Kuzmanic

Publikováno v: Biophysical Journal. 98:861-871

Root mean-square deviation (RMSD) after roto-translational least-squares fitting is a measure of global structural similarity of macromolecules used commonly. On the other hand, experimental x-ray B-factors are used frequently to study local structur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52db2b39a8a9ed039fafc8222c87d151
https://doi.org/10.1016/j.bpj.2009.11.011