A linker of the proline-threonine repeatingmotif sequence is bimodal
Само за регистроване кориснике
2020
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The linker of the endoglucanase from Xanthomonas campestris pv. campestris ((PT)12) has a specific sequence, a repeating proline-threonine motif. In order to understand its role, it has been compared to a regular sequence linker, in this work-the cellobiohydrolase 2 from Trichoderma reesei (CBH2). Elastic properties of the two linkers have been estimated by calculating free energy profile along the linker length from an enhanced sampling molecular dynamics simulation. The (PT)12 exhibits more pronounced elastic behaviour than CBH2. The PT repeating motif results in a two-mode energy profile which could be very useful in the enzyme motions along the substrate during hydrolytic catalysis.
Кључне речи:
Replica exchange molecular dynamics / Linker / Endoglucanase / ElasticityИзвор:
Journal of Molecular Modeling, 2020, 26, 178Издавач:
- Springer Nature Switzerland AG 2020
Финансирање / пројекти:
- Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP), grant 08/56255-9
- Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP), grant 09/54035-4
- Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP), grant 10/08680-2
- Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), grant 490022/2009-0
- Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq), grant 550985/2010-7
DOI: 10.1007/s00894-020-04434-0
ISSN: 1610-2940; 0948-5023
PubMed: 32562031
WoS: 000543521200001
Scopus: 2-s2.0-85086753682
Институција/група
IHTMTY - JOUR AU - Skaf, Munir Salomao AU - Polikarpov, Igor AU - Stanković, Ivana PY - 2020 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/3631 AB - The linker of the endoglucanase from Xanthomonas campestris pv. campestris ((PT)12) has a specific sequence, a repeating proline-threonine motif. In order to understand its role, it has been compared to a regular sequence linker, in this work-the cellobiohydrolase 2 from Trichoderma reesei (CBH2). Elastic properties of the two linkers have been estimated by calculating free energy profile along the linker length from an enhanced sampling molecular dynamics simulation. The (PT)12 exhibits more pronounced elastic behaviour than CBH2. The PT repeating motif results in a two-mode energy profile which could be very useful in the enzyme motions along the substrate during hydrolytic catalysis. PB - Springer Nature Switzerland AG 2020 T2 - Journal of Molecular Modeling T1 - A linker of the proline-threonine repeatingmotif sequence is bimodal VL - 26 IS - 178 IS - 7 DO - 10.1007/s00894-020-04434-0 ER -
@article{ author = "Skaf, Munir Salomao and Polikarpov, Igor and Stanković, Ivana", year = "2020", abstract = "The linker of the endoglucanase from Xanthomonas campestris pv. campestris ((PT)12) has a specific sequence, a repeating proline-threonine motif. In order to understand its role, it has been compared to a regular sequence linker, in this work-the cellobiohydrolase 2 from Trichoderma reesei (CBH2). Elastic properties of the two linkers have been estimated by calculating free energy profile along the linker length from an enhanced sampling molecular dynamics simulation. The (PT)12 exhibits more pronounced elastic behaviour than CBH2. The PT repeating motif results in a two-mode energy profile which could be very useful in the enzyme motions along the substrate during hydrolytic catalysis.", publisher = "Springer Nature Switzerland AG 2020", journal = "Journal of Molecular Modeling", title = "A linker of the proline-threonine repeatingmotif sequence is bimodal", volume = "26", number = "178, 7", doi = "10.1007/s00894-020-04434-0" }
Skaf, M. S., Polikarpov, I.,& Stanković, I.. (2020). A linker of the proline-threonine repeatingmotif sequence is bimodal. in Journal of Molecular Modeling Springer Nature Switzerland AG 2020., 26(178). https://doi.org/10.1007/s00894-020-04434-0
Skaf MS, Polikarpov I, Stanković I. A linker of the proline-threonine repeatingmotif sequence is bimodal. in Journal of Molecular Modeling. 2020;26(178). doi:10.1007/s00894-020-04434-0 .
Skaf, Munir Salomao, Polikarpov, Igor, Stanković, Ivana, "A linker of the proline-threonine repeatingmotif sequence is bimodal" in Journal of Molecular Modeling, 26, no. 178 (2020), https://doi.org/10.1007/s00894-020-04434-0 . .