caa a22 4500 605511748 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2853-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2853-4 Functional insights from a comparative study on the dynamics of Antigen85 proteins and MPT51 from Mycobacterium tuberculosis [Elektronische Daten] [Shobana Sundar, David Annaraj, Anitha Selvan, Pallavi Biswas, Reshma Vijayakumaran, Sharmila Anishetty] Antigen85 (Ag85) proteins of Mycobacterium tuberculosis are mycolyl transferases that aid in cell wall biosynthesis. MPT51 (Ag85D) is closely related to Ag85 proteins. We have performed a comparative molecular dynamics (MD) simulation study of Ag85 proteins (Ag85A, Ag85B, and Ag85C) and MPT51. We observe that helix α5, β7-α9 loop, and N-terminal region of helix α9 of Ag85 proteins are mobile, suggestive of lid like movement over the active site. Further, in Ag85B, we observe the proposed scooting mode of the hydrophobic gating residue Phe232. Our simulations also show a similar scooting mode for Phe232 of Ag85A and Trp158 of Ag85C. We also found aromatic residue clusters at the ends of the hydrophobic channel of Ag85 proteins, which may have functional significance. Although MPT51 lacks the tunnel, it has the aromatic clusters. The aromatic cluster region has the ability to bind trehalose. From an immunoinformatics study, a promiscuous linear epitope was identified in MPT51 which could be useful in subunit vaccine studies. Recent studies have shown that a mycobacterial protein HupB, interacts with Ag85 proteins and has a regulatory role in cell wall biogenesis, with implications in growth rate and latency. We performed molecular docking studies of HupB protein with Ag85 proteins and predicted potential sites of interaction in Ag85 proteins. The insights gained through the current study can potentially pave way for newer therapeutic interventions. Graphical Abstract Dynamics of antigen85 proteins and MPT51 from Mycobacterium tuberculosis Springer-Verlag Berlin Heidelberg, 2015 Antigen85 nationallicence Aromatic cluster nationallicence HupB nationallicence Immunoinformatics nationallicence Molecular dynamics simulation nationallicence MPT51 nationallicence Sundar Shobana Centre for Biotechnology, Anna University, 600025, Chennai, India aut Annaraj David Centre for Biotechnology, Anna University, 600025, Chennai, India aut Selvan Anitha Centre for Biotechnology, Anna University, 600025, Chennai, India aut Biswas Pallavi Centre for Biotechnology, Anna University, 600025, Chennai, India aut Vijayakumaran Reshma Centre for Biotechnology, Anna University, 600025, Chennai, India aut Anishetty Sharmila Centre for Biotechnology, Anna University, 600025, Chennai, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-13 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2853-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2853-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Sundar Shobana Centre for Biotechnology, Anna University, 600025, Chennai, India aut NATIONALLICENCE 700 1- Annaraj David Centre for Biotechnology, Anna University, 600025, Chennai, India aut NATIONALLICENCE 700 1- Selvan Anitha Centre for Biotechnology, Anna University, 600025, Chennai, India aut NATIONALLICENCE 700 1- Biswas Pallavi Centre for Biotechnology, Anna University, 600025, Chennai, India aut NATIONALLICENCE 700 1- Vijayakumaran Reshma Centre for Biotechnology, Anna University, 600025, Chennai, India aut NATIONALLICENCE 700 1- Anishetty Sharmila Centre for Biotechnology, Anna University, 600025, Chennai, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-13 1610-2940 21:12<1 2015 21 894