Structural characterization of HDAC2-MTA1 complex
Histone deacetylases are recruited to specific transcriptional repression complexes through interactions with corepressor proteins. This recruitment leads to chromatin condensation and transcriptional silencing. In this study, we modeled the complex structure of HDAC2 with MTA1 and investigated the...
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Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University
2025-05-01
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| Series: | Bibechana |
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| Online Access: | https://www.nepjol.info/index.php/BIBECHANA/article/view/74254 |
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| author | Narayan Gautam Narayan Prasad Adhikari |
| author_facet | Narayan Gautam Narayan Prasad Adhikari |
| author_sort | Narayan Gautam |
| collection | DOAJ |
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Histone deacetylases are recruited to specific transcriptional repression complexes through interactions with corepressor proteins. This recruitment leads to chromatin condensation and transcriptional silencing. In this study, we modeled the complex structure of HDAC2 with MTA1 and investigated the HDAC2 and MTA1 interactions using all-atom molecular dynamics (MD) simulation. Our results show that the ELM2-SANT domains of MTA1 wrap completely around HDAC2. We identified the different types of interactions such as hydrogen bonds, salt bridges, and hydrophobic interactions. Specifically, GLU186, GLU147, GLU163, LYS166, and LYS124 amino acid residues of HDAC2 form both hydrogen bond and salt bridge interactions with ARG168, ARG189, ASP187, and GLU195 amino acid residues of MTA1. Additionally, TYR15 amino acid of HDAC2 form hydrogen bonds with GLU195 amino acid of MTA1. In addition to hydrogen bond and salt bridge interactions, we also analyzed hydrophobic interaction.
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| format | Article |
| id | doaj-art-e21efab63752400ca2e65f26d93bf134 |
| institution | DOAJ |
| issn | 2091-0762 2382-5340 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University |
| record_format | Article |
| series | Bibechana |
| spelling | doaj-art-e21efab63752400ca2e65f26d93bf1342025-08-20T03:16:16ZengDepartment of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan UniversityBibechana2091-07622382-53402025-05-0122210.3126/bibechana.v22i2.74254Structural characterization of HDAC2-MTA1 complexNarayan Gautam0Narayan Prasad Adhikari1Trichandra Campus Kathmandu, NepalCentral Department of Physics, Tribhuvan University, Kirtipur, 44613, Nepal Histone deacetylases are recruited to specific transcriptional repression complexes through interactions with corepressor proteins. This recruitment leads to chromatin condensation and transcriptional silencing. In this study, we modeled the complex structure of HDAC2 with MTA1 and investigated the HDAC2 and MTA1 interactions using all-atom molecular dynamics (MD) simulation. Our results show that the ELM2-SANT domains of MTA1 wrap completely around HDAC2. We identified the different types of interactions such as hydrogen bonds, salt bridges, and hydrophobic interactions. Specifically, GLU186, GLU147, GLU163, LYS166, and LYS124 amino acid residues of HDAC2 form both hydrogen bond and salt bridge interactions with ARG168, ARG189, ASP187, and GLU195 amino acid residues of MTA1. Additionally, TYR15 amino acid of HDAC2 form hydrogen bonds with GLU195 amino acid of MTA1. In addition to hydrogen bond and salt bridge interactions, we also analyzed hydrophobic interaction. https://www.nepjol.info/index.php/BIBECHANA/article/view/74254HDAC2MTA1Molecular dynamics simulationHydrogen bondingHydrophobic interactionsSolvent-accessible surface area |
| spellingShingle | Narayan Gautam Narayan Prasad Adhikari Structural characterization of HDAC2-MTA1 complex Bibechana HDAC2 MTA1 Molecular dynamics simulation Hydrogen bonding Hydrophobic interactions Solvent-accessible surface area |
| title | Structural characterization of HDAC2-MTA1 complex |
| title_full | Structural characterization of HDAC2-MTA1 complex |
| title_fullStr | Structural characterization of HDAC2-MTA1 complex |
| title_full_unstemmed | Structural characterization of HDAC2-MTA1 complex |
| title_short | Structural characterization of HDAC2-MTA1 complex |
| title_sort | structural characterization of hdac2 mta1 complex |
| topic | HDAC2 MTA1 Molecular dynamics simulation Hydrogen bonding Hydrophobic interactions Solvent-accessible surface area |
| url | https://www.nepjol.info/index.php/BIBECHANA/article/view/74254 |
| work_keys_str_mv | AT narayangautam structuralcharacterizationofhdac2mta1complex AT narayanprasadadhikari structuralcharacterizationofhdac2mta1complex |