derivatives of phenyl-keto butenoic acids have been reported to be inhibitors of pyruvate decarboxylase, (pdc). the inhibition of transketolase, a thiamine requiring enzyme such as pdf, by meta nitrophenyl derivative of 2-oxo-3-butenoic acid (mnpb) is reported here. these studies indicate that the inhibitor binds to the enzyme at the active site. a two-step inhibition was observed, first the in...

Cholesterol oxidase is a monomeric flavoenzyme that catalyzes the oxidation and isomerization of cholesterol to cholest-4-en-3-one. Two forms of the enzyme are known, one containing the cofactor non-covalently bound to the protein and one in which the cofactor is covalently linked to a histidine residue. The x-ray structure of the enzyme from Brevibacterium sterolicum containing covalently boun...

the enzyme rhodanese (thiosulfate: cyanide sulfurtransferase) is a ubiquitous enzyme and its activity ispresent in all living organisms. many functions including cyanide detoxification, formation of iron-sulfurcenters and participation in energy metabolism have been attributed to this enzyme. the enzyme catalyzesthe transfer of a sulfur atom from sulfane containing compounds (such as thiosulfat...

The goal of the proposed project is to develop an algorithm for predicting the molecular function of a protein from a structural model of its active sites. Given the 3D atomic coordinates for a novel protein and the location of a ligand binding site, we build a model of the site cavity, match it against a database of active sites models having known molecular functions, and make predictions bas...

Prostaglandin E2 (PGE2) is a key mediator in inflammatory response. The main source of inducible PGE2, microsomal PGE2 synthase-1 (mPGES-1), has emerged as an interesting drug target for treatment of pain. To support inhibitor design, we have determined the crystal structure of human mPGES-1 to 1.2 Å resolution. The structure reveals three well-defined active site cavities within the membrane-s...

In grasses, residues homologous to residues Ile-1,781 and Ile-2,041 in the carboxyl-transferase (CT) domain of the chloroplastic acetyl-coenzyme A (CoA) carboxylase (ACCase) from the grass weed black-grass (Alopecurus myosuroides [Huds.]) are critical determinants for sensitivity to two classes of ACCase inhibitors, aryloxyphenoxypropionates (APPs) and cyclohexanediones. Using natural mutants o...

ResA is an extracytoplasmic membrane-bound thiol-disulfide oxidoreductase required for cytochrome c maturation in Bacillus subtilis. Previous biochemical and structural studies have revealed that the active-site cysteinyls cycle between oxidized and reduced states with a low reduction potential and that, upon reduction, a hydrophobic cavity forms close to the active site. Here we report in vivo...

in this paper, the structural properties of c20 and c12b8 fullerene interacting with glycine based onthree active sites of glycine and one c atom or one b atom in c12b8 were analyzed through thedensity functional theory. it was found out that the binding of glycine to c12b8 generated a complex.our results were extremely relevant in order to identify the potential applications of functionalizedc...