Computational protocol: Structural and In Vivo Studies on Trehalose-6-Phosphate Synthase from Pathogenic Fungi Provide Insights into Its Catalytic Mechanism, Biological Necessity, and Potential for Novel Antifungal Drug Design

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Protocol publication

[…] X-ray intensity data sets were collected at the Advanced Photon Source (APS) ID-22 line and were indexed and scaled using HKL 2000 (). The C.¬†albicans Tps1 structure with UDPG was determined by molecular replacement using Phaser () and with the OtsA structure as the search model (PDB code 1UQU) (). The other structures were determined by molecular replacement using the C.¬†albicans Tps1-UDPG structure as the search model. All structures were manually built in Coot () and improved by multiple rounds of refinement in Phenix () and rebuilding. Selected data collection and structure refinement statistics are listed in and in the supplemental material. […]

Pipeline specifications

Software tools HKL-2000, Coot, PHENIX
Application Protein structure analysis
Organisms Homo sapiens, Candida albicans, Aspergillus fumigatus, Saccharomyces cerevisiae, Fungi
Diseases Mycoses
Chemicals Glucose, Trehalose, Uridine Diphosphate, Glucose-6-Phosphate