Structure of a pathogen effector reveals the enzymatic mechanism of a novel acetyltransferase family
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Hybrid Car-Parrinello QM/MM calcns. are used to investigate the reaction mechanism of hydrolysis of a common b-lactam substrate (cefotaxime) by the monozinc b-lactamase from Bacillus cereus (BcII). The calcns. suggest a fundamental role for an active site ...
Caspase-3 (I) is a fundamental target for pharmaceutical interventions against a variety of diseases involving disregulated apoptosis. I is active as a dimer with 2 symmetry-related active sites, each featuring a Cys-His catalytic dyad and a selectivity lo ...
The gene coding for urate oxidase, an enzyme that catalyzes the oxidation of uric acid to allantoin, is inactivated in humans. Consequently, urate oxidase is used as a protein drug to overcome severe disorders induced by uric acid accumulation. The structu ...
A computational framework has been developed for the construction and evaluation of metabolic pathways given input substrates and knowledge of enzyme-catalyzed reactions. Application of the framework creates new and existing routes to both chems. known to ...
A parallel study of the radical copper enzyme galactose oxidase (GOase) and a low mol. wt. analog of the active site was performed with dynamic d. functional and mixed quantum-classical calcns. This combined approach enables a direct comparison of the prop ...
The emergence of drug-resistant variants is a serious side effect assocd. with acquired immune deficiency syndrome therapies based on inhibition of human immunodeficiency virus type 1 protease (HIV-1 PR). In these variants, compensatory mutations, usually ...
A parallel study of the radical-copper enzyme Galactose Oxidase (GOase) and a low mol. wt. analog of the active site (Wang et. al. , Science 279, 537 (1998)) was performed with dynamical d. functional and mixed quantum-classical (QM/MM) calcns. This combin ...
The understanding of catalytic and enzymic processes at the mol. level is one of the most challenging problems in chem. and biol. A necessary prerequisite for any theor. modeling of these chem. reactions is an appropriate description of the electronic stru ...
The biol. function of the aspartic protease from HIV-1 has recently been related to the conformational flexibility of its structural scaffold. Here, we use a multistep strategy to investigate whether the same mechanism affects the functionality in the peps ...
The determination of the protonation state of enzyme active sites may be crucial for the investigation of their mechanism of action. In the bizinc beta-lactamase family of enzymes, no consensus has been reached on the protonation state of a fully conserved ...