Thermal shift assay for protein–ligand dissociation constant determination
Accurate determination of protein-ligand affinity is essential for drug design when new
compounds should be ranked according to their dissociation constants K d. The thermal shift …
compounds should be ranked according to their dissociation constants K d. The thermal shift …
Enzyme Databases in the Era of Omics and Artificial Intelligence
U Prešern, M Goličnik - International Journal of Molecular Sciences, 2023 - mdpi.com
Enzyme research is important for the development of various scientific fields such as
medicine and biotechnology. Enzyme databases facilitate this research by providing a wide …
medicine and biotechnology. Enzyme databases facilitate this research by providing a wide …
Comprehensive analysis of resorcinyl-imidazole Hsp90 inhibitor design
Human Hsp90 chaperones are implicated in various aspects of cancer. Due to this, Hsp90
has been explored as potential target in cancer treatment. Initial attempts to use Hsp90 …
has been explored as potential target in cancer treatment. Initial attempts to use Hsp90 …
[HTML][HTML] From X-ray crystallographic structure to intrinsic thermodynamics of protein–ligand binding using carbonic anhydrase isozymes as a model system
V Paketurytė-Latvė, A Smirnov, E Manakova… - IUCrJ, 2024 - journals.iucr.org
Carbonic anhydrase (CA) was among the first proteins whose X-ray crystal structure was
solved to atomic resolution. CA proteins have essentially the same fold and similar active …
solved to atomic resolution. CA proteins have essentially the same fold and similar active …
The interoperability of crystallographic data and databases
Interoperability of crystallographic data with other disciplines is essential for the smooth and
rapid progress of structure-based science in the computer age. Within crystallography and …
rapid progress of structure-based science in the computer age. Within crystallography and …
Targeted anticancer pre-vinylsulfone covalent inhibitors of carbonic anhydrase IX
A Vaškevičius, D Baronas, J Leitans, A Kvietkauskaitė… - eLife, 2024 - elifesciences.org
We designed novel pre-drug compounds that transform into an active form that covalently
modifies particular His residue in the active site, a difficult task to achieve, and applied to …
modifies particular His residue in the active site, a difficult task to achieve, and applied to …
Carbonic anhydrase IX inhibition as a path to treat neuroblastoma
A Petrosiute, A Zakšauskas… - British Journal of …, 2024 - Wiley Online Library
Abstract Background and Purpose Tumour hypoxia frequently presents a major challenge in
the treatment of neuroblastoma (NBL). The neuroblastoma cells produce carbonic …
the treatment of neuroblastoma (NBL). The neuroblastoma cells produce carbonic …
Inhibitor binding to metal-substituted metalloenzyme: Sulfonamide affinity for carbonic anhydrase IX
D Baronas, B Knašienė, A Mickevičiūtė… - Journal of Inorganic …, 2024 - Elsevier
Transition metal ions are structural and catalytic cofactors of many proteins including human
carbonic anhydrase (CA), a Zn-dependent hydrolase. Sulfonamide inhibitors of CA …
carbonic anhydrase (CA), a Zn-dependent hydrolase. Sulfonamide inhibitors of CA …
From X-ray crystallographic structure to intrinsic thermodynamics of protein–ligand binding using carbonic anhydrase isozymes as a model system
V Paketurytė-Latvė, A Smirnov, E Manakova… - IUCrJ, 2024 - journals.iucr.org
Carbonic anhydrase (CA) was among the first proteins whose X-ray crystal structure was
solved to atomic resolution. CA proteins have essentially the same fold and similar active …
solved to atomic resolution. CA proteins have essentially the same fold and similar active …
[HTML][HTML] Databases of ligand-binding pockets and protein-ligand interactions
Many research groups and institutions have created a variety of databases curating
experimental and predicted data related to protein-ligand binding. The landscape of …
experimental and predicted data related to protein-ligand binding. The landscape of …