Genome sequencing projects have resulted in a rapid increase in the number of known protein sequences. In contrast, only about one-hundredth of these sequences have been characterized at atomic resolution using experimental structure determination methods. Computational protein structure modeling techniques have the potential to bridge this sequence-structure gap. In the following chapter, we present an example that illustrates the use of MODELLER to construct a comparative model for a protein with unknown structure. Automation of a similar protocol has resulted in models of useful accuracy for domains in more than half of all known protein sequences.
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J Cheminform
January 2025
School of Systems Biomedical Science, Soongsil University, 369 Sangdo-ro, Dongjak-gu, 06978, Seoul, Republic of Korea.
G protein-coupled receptors (GPCRs) play vital roles in various physiological processes, making them attractive drug discovery targets. Meanwhile, deep learning techniques have revolutionized drug discovery by facilitating efficient tools for expediting the identification and optimization of ligands. However, existing models for the GPCRs often focus on single-target or a small subset of GPCRs or employ binary classification, constraining their applicability for high throughput virtual screening.
View Article and Find Full Text PDFTrop Med Health
January 2025
Department of Medical Research, Ministry of Health, No.5, Ziwaka Road, Dagon Township, Yangon, 11191, Myanmar.
Background: Myanmar is one of the countries in Southeast Asia where serious dengue outbreaks occur and Yangon is among the regions with the highest number of cases in the country. Many infections including dengue are common in Yangon during the rainy season, and co-infections may also occur. Adults are more likely than children to experience co-infections of dengue and other diseases.
View Article and Find Full Text PDFNat Chem Biol
January 2025
Department of Microbiology, Biomedicine Discovery Institute, Monash University, Clayton, Victoria, Australia.
Diverse bacteria and archaea use atmospheric CO as an energy source for long-term survival. Bacteria use [MoCu]-CO dehydrogenases (Mo-CODH) to convert atmospheric CO to carbon dioxide, transferring the obtained electrons to the aerobic respiratory chain. However, it is unknown how these enzymes oxidize CO at low concentrations and interact with the respiratory chain.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Food Engineering and Technology, Tezpur University, Tezpur, India.
This study explores the impact of natural deep eutectic solvents (NADES) on the structure and functionality of treebean (Parkia timoriana) seed protein, a novel approach to enhancing protein stability and functionality for sustainable bioprocessing. The research aims to evaluate the dynamic interactions between protein and choline chloride-sugar-based NADES, focusing on their effects on thermal properties, emulsification behaviour, and rheological characteristics. NADES were formulated using different sugars, and protein-NADES dispersions were analysed for their physicochemical and functional properties.
View Article and Find Full Text PDFNat Commun
January 2025
Biophysics Graduate Group, University of California, Davis, CA, USA.
P-cadherin, a crucial cell-cell adhesion protein which is overexpressed in numerous malignant cancers, is a popular target for drug delivery antibodies. However, molecular guidelines for engineering antibodies that can be internalized upon binding to P-cadherin are unknown. Here, we use a combination of biophysical, biochemical, and cell biological methods to demonstrate that trapping the P-cadherin extracellular region in an X-dimer adhesive conformation triggers cadherin endocytosis via an outside-in signaling mechanism.
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