Treffer: PySSA for Windows: End-User Protein Structure Prediction and Visual Analysis with ColabFold and PyMOL.

Title:
PySSA for Windows: End-User Protein Structure Prediction and Visual Analysis with ColabFold and PyMOL.
Authors:
Kullik H; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665 Recklinghausen, Germany., Urban M; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665 Recklinghausen, Germany., Schaub J; Institute for Inorganic and Analytical Chemistry, Friedrich Schiller University Jena, Lessingstraße 8, 07743 Jena, Germany., Loidl-Stahlhofen A; Laboratory of Protein Chemistry, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665 Recklinghausen, Germany., Zielesny A; Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences, August-Schmidt-Ring 10, 45665 Recklinghausen, Germany.
Source:
Journal of chemical information and modeling [J Chem Inf Model] 2025 Jun 23; Vol. 65 (12), pp. 5839-5846. Date of Electronic Publication: 2025 Jun 03.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE
Imprint Name(s):
Original Publication: Washington, D.C. : American Chemical Society, c2005-
MeSH Terms:
Software* , Proteins*/chemistry , User-Computer Interface*, Protein Conformation ; Models, Molecular
Substance Nomenclature:
0 (Proteins)
Entry Date(s):
Date Created: 20250603 Date Completed: 20250624 Latest Revision: 20250624
Update Code:
20250624
DOI:
10.1021/acs.jcim.5c00797
PMID:
40458895
Database:
MEDLINE

Weitere Informationen

PySSA (Python rich client for visual protein Sequence to Structure Analysis) for Windows is a comfortable open Graphical User Interface (GUI) application combining the protein sequence to structure prediction capabilities of ColabFold with the open-source variant of the molecular structure visualization and analysis system PyMOL to make both available to the scientific end-user. PySSA enables the creation and sharing of workflow projects that comprise defined protein 3D structure predictions from their amino acid sequence, protein 3D structure alignments, as well as their visual analysis with distance diagrams or hotspot inspection. All operations can be conveniently performed by scientists without specialized computer skills or even programming knowledge on their local Windows computers, without the need for powerful GPU hardware. Thus, PySSA can help make protein structure prediction more accessible for end-users in scientific research areas like protein chemistry or molecular biology. In addition, the application is well-suited for educational purposes due to its user-friendliness and low learning curve. PySSA is openly available on GitHub, alongside a convenient installer executable for the Windows operating system: https://urban233.github.io/PySSA/install.html. To demonstrate its capabilities, the usage of PySSA in a protein mutation study on the protein drug Bone Morphogenetic Protein 2 (BMP2) is described: the structure prediction results indicate that the previously reported BMP2-2Hep-7M mutant, which is intended to be less prone to aggregation, does not exhibit significant spatial rearrangements of amino acid residues interacting with the receptor.