Predicting the PARP1 Tertiary Structure by Molecular Modeling Methods Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2025, Volume: 66, Number: 5, Pages: 898–910 Pages count : 13 DOI: 10.1134/S0022476625050038 | ||||||
| Tags | 3D protein structure prediction; poly(ADP-ribose)-polymerase 1; PARP1, AlphaFold2, RoseTTAFold; I-TASSER; IntFOLD5, molecular dynamics; homologous construction | ||||||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Ministry of Science and Higher Education of the Russian Federation | FWUR-2024-0040 |
| 2 | Ministry of Science and Higher Education of the Russian Federation | FMRS-2023-0019 (123011300044-5)(075-01134-23-00) |
Abstract:
A full-length tertiary structure of the poly(ADP-ribose)-polymerase 1 (PARP1) enzyme is dynamically predicted by molecular modeling methods. The prediction is performed using known tools as well as machine learning and homology construction methods. Positions of the Cα atoms of amino acid residues in the predicted structures are compared with experimentally determined geometric parameters of enzyme domains reported earlier in scientific literature and deposited to the Protein Data Bank. The obtained results can be used to make a rational choice of an appropriate prediction tool and to apply the PARP1 geometric parameters to construct dimeric forms of this enzyme and develop novel PARP1 inhibitors.
Cite:
Mustaev E.A.
, Khamitov E.M.
Predicting the PARP1 Tertiary Structure by Molecular Modeling Methods
Journal of Structural Chemistry. 2025. V.66. N5. P.898–910. DOI: 10.1134/S0022476625050038 WOS Scopus
Predicting the PARP1 Tertiary Structure by Molecular Modeling Methods
Journal of Structural Chemistry. 2025. V.66. N5. P.898–910. DOI: 10.1134/S0022476625050038 WOS Scopus
Original:
Мустаев Е.А.
, Хамитов Э.М.
Предсказание третичной структуры PARP1 методами молекулярного моделирования
Журнал структурной химии. 2025. Т.66. №5. 144161 :1-13. DOI: 10.26902/jsc_id144161 OpenAlex publication_identifier_short.sciact_skif_identifier_type
Предсказание третичной структуры PARP1 методами молекулярного моделирования
Журнал структурной химии. 2025. Т.66. №5. 144161 :1-13. DOI: 10.26902/jsc_id144161 OpenAlex publication_identifier_short.sciact_skif_identifier_type
Dates:
| Submitted: | Oct 22, 2024 |
| Accepted: | Jan 15, 2025 |
| Published print: | May 1, 2025 |
| Published online: | Jun 2, 2025 |
Identifiers:
| Web of science: | WOS:001501339500020 |
| Scopus: | 2-s2.0-105007019638 |