Results 11 to 20 of about 2,925,762 (288)
PASSer: Prediction of Allosteric Sites Server [PDF]
Machine Learning: Science and Technology, 2020 Allostery is considered important in regulating protein\u27s activity. Drug development depends on the understanding of allosteric mechanisms, especially the identification of allosteric sites, which is prerequisite in drug discovery and design.
Xi, Jiang, Peng, Tao, Hao, Tian
core +4 more sources
Coarse-grained models of biomolecule dynamics and allostery [PDF]
, 2010 Recently, it has become increasingly accepted that thermal fluctuations take active part in functional tasks of biological molecules. We employ a set of coarse-grained models to investigate the mechanism of transmission of allosteric signal via spatial ...
Toncrova, Hedvika
core +7 more sources
Allosteric rescue of catalytically impaired ATP phosphoribosyltransferase variants links protein dynamics to active-site electrostatic preorganisation [PDF]
, 2022 ATP phosphoribosyltransferase catalyses the first step of histidine biosynthesis and is controlled via a complex allosteric mechanism where the regulatory protein HisZ enhances catalysis by the catalytic protein HisGS while mediating allosteric ...
Gemma, Fisher +6 more
core +2 more sources
Molecules, 2022 Although the 3D structures of active and inactive cannabinoid receptors type 2 (CB2) are available, neither the X-ray crystal nor the cryo-EM structure of CB2-orthosteric ligand-modulator has been resolved, prohibiting the drug discovery and development ...
Jiayi Yuan +7 more
doaj +1 more source
Drugs for Allosteric Sites on Receptors [PDF]
Annual Review of Pharmacology and Toxicology, 2014 The presence of druggable, topographically distinct allosteric sites on a wide range of receptor families has offered new paradigms for small molecules to modulate receptor function. Moreover, ligands that target allosteric sites offer significant advantages over the corresponding orthosteric ligands in terms of selectivity, including subtype ...
Cody J, Wenthur +3 more
openaire +2 more sources
Druggable Allosteric Sites in β‐Propeller Lectins [PDF]
Angewandte Chemie International Edition, 2021 AbstractCarbohydrate‐binding proteins (lectins) are auspicious targets in drug discovery to combat antimicrobial resistance; however, their non‐carbohydrate drug‐like inhibitors are still unavailable. Here, we present a druggable pocket in a β‐propeller lectin BambL from Burkholderia ambifaria as a potential target for allosteric inhibitors.
Shanina, Elena +5 more
openaire +5 more sources
The evolution of an allosteric site in phosphorylase [PDF]
Structure, 1996 Glycogen phosphorylases consist of a conserved catalytic core onto which different regulatory sites are added. By comparing the structures of isozymes, we hope to understand the structural principles of allosteric regulation in this family of enzymes. Here, we focus on the differences in the glucose 6-phosphate (Glc-6-P) binding sites of two isozymes ...
Rath, Virginia L +3 more
openaire +2 more sources
Discovery of novel allosteric effectors based on the predicted allosteric sites for Escherichia coli D-3-phosphoglycerate dehydrogenase. [PDF]
PLoS ONE, 2014 D-3-phosphoglycerate dehydrogenase (PGDH) from Escherichia coli catalyzes the first critical step in serine biosynthesis, and can be allosterically inhibited by serine.
Qian Wang, Yifei Qi, Ning Yin, Luhua Lai
doaj +1 more source
Discovery of an allosteric site in the caspases [PDF]
Proceedings of the National Academy of Sciences, 2004 Allosteric regulation of proteins by conformational change is a primary means of biological control. Traditionally it has been difficult to identify and characterize novel allosteric sites and ligands that freeze these conformational states. We present a site-directed approach using Tethering for trapping inhibitory small molecules at sites away from ...
Jeanne A, Hardy +4 more
openaire +2 more sources
Molecules, 2020 Protein kinase (CK2) has emerged as an attractive cancer therapeutic target and recent efforts have been made to develop its inhibitors. However, the development of selective inhibitors remains challenging because of the highly conserved ATP-binding ...
Xiaolan Chen +4 more
doaj +1 more source