caa a22 4500 605512310 CHVBK 20210128100655.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2799-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2799-6 A user-friendly web portal for analyzing conformational changes in structures of Mycobacterium tuberculosis [Elektronische Daten] [Sameer Hassan, Manonanthini Thangam, Praveen Vasudevan, G. Kumar, Rahul Unni, P. Devi, Luke Hanna] Initiation of the Tuberculosis Structural Consortium has resulted in the expansion of the Mycobacterium tuberculosis (MTB) protein structural database. Currently, 969 experimentally solved structures are available for 354 MTB proteins. This includes multiple crystal structures for a given protein under different functional conditions, such as the presence of different ligands or mutations. In depth analysis of the multiple structures reveal that subtle differences exist in conformations of a given protein under varied conditions. Therefore, it is immensely important to understand the conformational differences between the multiple structures of a given protein in order to select the most suitable structure for molecular docking and structure-based drug designing. Here, we introduce a web portal ( http://bmi.icmr.org.in/mtbsd/torsion.php ) that we developed to provide comparative data on the ensemble of available structures of MTB proteins, such as Cα root means square deviation (RMSD), sequence identity, presence of mutations and torsion angles. Additionally, torsion angles were used to perform principal component analysis (PCA) to identify the conformational differences between the structures. Additionally, we present a few case studies to demonstrate this database. Graphical Abstract Conformational changes seen in the structures of the enoyl-ACP reductase protein encoded by the Mycobacterial gene inhA Springer-Verlag Berlin Heidelberg, 2015 Principal component analysis nationallicence Proteins nationallicence RMSD nationallicence Structures nationallicence Torsion angles nationallicence Hassan Sameer Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut Thangam Manonanthini Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut Vasudevan Praveen Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut Kumar G. AU-KBC Research Centre, Madras Institute of Technology, Anna University, Chromepet, Chennai, India aut Unni Rahul Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut Devi P. Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut Hanna Luke Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-10 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2799-6 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/s00894-015-2799-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hassan Sameer Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut NATIONALLICENCE 700 1- Thangam Manonanthini Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut NATIONALLICENCE 700 1- Vasudevan Praveen Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut NATIONALLICENCE 700 1- Kumar G. AU-KBC Research Centre, Madras Institute of Technology, Anna University, Chromepet, Chennai, India aut NATIONALLICENCE 700 1- Unni Rahul Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut NATIONALLICENCE 700 1- Devi P. Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut NATIONALLICENCE 700 1- Hanna Luke Department of Biomedical Informatics, National Institute for Research in Tuberculosis, Chetpet, 600 031, Chennai, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-10 1610-2940 21:10<1 2015 21 894