Binding Site of Tecovirimat, Inhibitor of the p37 Membrane Protein of Orthopox Viruses Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2024, Volume: 65, Number: 4, Pages: 776-785 Pages count : 10 DOI: 10.1134/S0022476624040139 | ||||||||
| Tags | orthopoxvirus, p37 membrane viral protein, molecular dynamics simulations, tecovirimat, NIOH-14 | ||||||||
| Authors |
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| Affiliations |
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Funding (3)
| 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 | 075-15-2021-1355 (121120100401-9) |
| 3 | Ministry of Science and Higher Education of the Russian Federation | FMRS-2022-0021 (122031400255-3)(075-03-2021-607) |
Abstract:
The binding site of tecovirimat (inhibitor of the p37 orthopox membrane protein) is determined by molecular modeling methods (docking and dynamics). It is shown that tecovirimat (or ST-246) is bonded in the region of the H(N)KD phospholipase domain, thus forming a series of intermolecular contacts with N312 and K314 key amino acid residues. This binding site can be considered as a possible location for other small molecules with a pharmacophore profile similar to tecovirimat.
Cite:
Borisevich S.S.
, Gorokhov Y.V.
, Arkhipov S.G.
Binding Site of Tecovirimat, Inhibitor of the p37 Membrane Protein of Orthopox Viruses
Journal of Structural Chemistry. 2024. V.65. N4. P.776-785. DOI: 10.1134/S0022476624040139 WOS Scopus РИНЦ OpenAlex publication_identifier_short.sciact_skif_identifier_type
Binding Site of Tecovirimat, Inhibitor of the p37 Membrane Protein of Orthopox Viruses
Journal of Structural Chemistry. 2024. V.65. N4. P.776-785. DOI: 10.1134/S0022476624040139 WOS Scopus РИНЦ OpenAlex publication_identifier_short.sciact_skif_identifier_type
Original:
Борисевич С.С.
, Горохов Я.В.
, Архипов С.Г.
Место связывания тековиримата – ингибитора мембранного белка p37 ортопоксвирусов
Журнал структурной химии. 2024. Т.65. №4. 125428 :1-10. DOI: 10.26902/jsc_id125428 РИНЦ OpenAlex publication_identifier_short.sciact_skif_identifier_type
Место связывания тековиримата – ингибитора мембранного белка p37 ортопоксвирусов
Журнал структурной химии. 2024. Т.65. №4. 125428 :1-10. DOI: 10.26902/jsc_id125428 РИНЦ OpenAlex publication_identifier_short.sciact_skif_identifier_type
Dates:
| Submitted: | Dec 11, 2023 |
| Accepted: | Dec 19, 2023 |
| Published print: | Apr 1, 2024 |
| Published online: | May 21, 2024 |
Identifiers:
| Web of science: | WOS:001228911800002 |
| Scopus: | 2-s2.0-85193568161 |
| Elibrary: | 67305337 |
| OpenAlex: | W4398168346 |
| publication_identifier.sciact_skif_identifier_type: | 3418 |