Crystal Structure of Bucain, a Three-Fingered Toxin from the Venom of the Malayan Krait (Bungarus candidus)

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Use of genetic algorithms and solvation potential to study peptides structure

In this work, genetic algorithms concepts along with a rotamer library for proteins side chains and implicit solvation potential are used to optimize the tertiary structure of peptides. We starting from the known PDB structure of its backbone which is kept fixed while the side chains allowed adopting the conformations present in the rotamer library. It was used rotamer library independent of backbone and a implicit solvation potential. The structure of Mastoporan-X was predicted using several force fields with a growing complexity; we started it with a field where the only present interaction was Lennard-Jones. We added the Coulombian term and we considered the solvation effects through a term proportional to the solvent accessible area. This paper present good and interesting results obtained using the potential with solvation term and rotamer library. Hence, the algorithm (called YODA) presented here can be a good tool to the prediction problem. (c) 2007 Elsevier B.V. All rights reserved.

Predicting peptides structure with solvation potential and rotamer library dependent of the backbone

In this work, genetic algorithms concepts along with a rotamer library dependent of backbone and implicit solvation potential are used to study the tertiary structure of peptides. We starting from known primary sequence and optimize the structure of the backbone while the side chains allowed adopting the conformations present in a rotamer library. The GA, implemented with two force fields with a growing complexity, was used predict the structure of a polyalanine and a poly-isolueucine. This paper presents good and interesting results about the study of peptides structures and about the development of computational tools to study peptides structures. (C) 2007 Elsevier B.V. All rights reserved.

Crystal structure of hemoglobin from the maned wolf (Chrysocyon brachyurus) using synchrotron radiation

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Hylin a1, the first cytolytic peptide isolated from the arboreal South American frog Hypsiboas albopunctatus ('spotted treefrog')

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Effect of magnesium on structure and properties of LiNbO3 prepared from polymeric precursors

The effect of magnesium addition on the phase formation and electric properties of LiNbO3 powder prepared from polymeric precursor was analyzed. It was shown that the unit-cell volume of the rhombohedral phase decreased with increasing magnesium concentration. Small amounts of secondary phases were observed in LiNbO3 powder doped with 5 and 10 mol% Mg+2. These results indicated that the Mg+2 ion was substituted for niobium ion in the rhombohedral phase. The addition of Mg+2 promotes densification of LiNbO3 ceramics. It was noticed that the increase in additive concentration leads to a decrease of electric properties, K-p and d(33). This is due to formation of LiNb3O8 and MgNb2O6 phases at the grain boundaries. (C) 2002 Elsevier B.V. Ltd and Techna S.r.l. All rights reserved.

Structure Elucidation and Absolute Stereochemistry of Isomeric Monoterpene Chromane Esters

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Analysis of floristic composition and structure as an aid to monitoring protected areas of dense rain forest in southeastern Brazil

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Changes in the structure and pigmentation of the eyes of honeybee (Apis mellifera L.) queens with the limão mutation

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Crystal structure of myotoxin-II: A myotoxic phospholipase A2 - Homologue from Bothrops moojeni venom.

The crystal structure of Myotoxin-II (MjTX-II), a Lys49 PLA(2)-homologue from Bothrops moojeni venom has been determined and refined at 2.0 Angstrom to a crystallographic residual of 19.7% (R-free = 28.1%). MjTX-II is a dimer in the crystal, with the monomers in the asymmetric unit related by a two-fold symmetry axis running through the dimer interface. The dimers of MjTX-II and the Lys49 PLA(2) from B. asper venom are similar, however the relative orientations of the monomers suggests a flexible dimer interface, which serves as a hinge between the two molecules.

Variations in tree community composition and structure in a fragment of tropical semideciduous forest in southeastern Brazil related to different human disturbance histories

In an area of tropical seasonal semideciduous forest, the soil characteristics, floristic composition, physiognomic structure, and the distribution of three regeneration and three dispersal guilds were studied for four stands within the forest that had documented histories of varying degrees of human disturbance. The aim was to study forest regeneration in areas of preserved forest and secondary forest, with parts of both types of forest experiencing either 'intensive' or 'occasional' cattle trampling. The study was carried out in the Sebastiao Aleixo da Silva Ecological Station, Bauru, São Paulo State, Brazil. Two stands were called 'secondary' because they corresponded to forest tracts that were felled and occupied by crops and pastures in the past and then abandoned to forest regeneration ca. 40 years before this study. The other two stands, called 'preserved', corresponded to areas of the fragment where the forest has been maintained with only minor human impacts. The arboreal component of the tree community (diameter at breast height or dbh greater than or equal to 5 cm) was sampled in 20 plots of 40 m x 40 m, and the subarboreal component (diameter at the base of the stem or dbs < 5 cm and height greater than or equal to 0.5 m) in subplots of 40 m x 2 m. Physiognomic features, such as canopy height and density of climbing plants, were registered all over a 5 m x 5 m gridline laid on the sample plots. Soil bulk samples were collected for chemical and textural analyses. Most detected differences contrasted the secondary to the preserved forest stands. The soils of the secondary stands showed higher proportions of sand and lower levels of mineral nutrients and organic matter than those of the preserved stands, probably due to higher losses by leaching and erosion. Compared to the secondary stands, the preserved ones had higher proportions of tall trees, higher mean canopy height, lower species diversity, higher abundance of autochorous and shade-tolerant climax species, and lower abundance of pioneer and light-demanding climax species. Despite the high proportion of species shared by the preserved and secondary stands (108 out of 139), they differed consistently in terms of density of the most abundant species. on the other hand, the secondary and preserved stands held similar values for tree density and basal area, suggesting that 40 years were enough to restore these features. Effects of cattle trampling on the vegetation were detected for the frequency of trees of anemochorous and zoochorous species, which were higher in the stands under occasional and intensive cattle trampling, respectively. The density of thin climbers was lower in the stands with intensive trampling. (C) 2004 Elsevier B.V. All rights reserved.

Structure of a lectin from Canavalia gladiata seeds: new structural insights for old molecules

Background: Lectins are mainly described as simple carbohydrate- binding proteins. Previous studies have tried to identify other binding sites, which possible recognize plant hormones, secondary metabolites, and isolated amino acid residues. We report the crystal structure of a lectin isolated from Canavalia gladiata seeds ( CGL), describing a new binding pocket, which may be related to pathogen resistance activity in ConA- like lectins; a site where a non- protein amino- acid, aaminobutyric acid ( Abu), is bound.Results: the overall structure of native CGL and complexed with alpha- methyl- mannoside and Abu have been refined at 2.3 angstrom and 2.31 angstrom resolution, respectively. Analysis of the electron density maps of the CGL structure shows clearly the presence of Abu, which was confirmed by mass spectrometry.Conclusion: the presence of Abu in a plant lectin structure strongly indicates the ability of lectins on carrying secondary metabolites. Comparison of the amino acids composing the site with other legume lectins revealed that this site is conserved, providing an evidence of the biological relevance of this site. This new action of lectins strengthens their role in defense mechanisms in plants.

Structural biology of membrane-acting peptides: Conformational plasticity of anticoccidial peptide PW2 probed by solution NMR

The bottleneck for the complete understanding of the structure-function relationship of flexible membrane-acting peptides is its dynamics. At the same time, not only the structure but also the dynamics are the key points for their mechanism of action. Our model is PW2, a TRP-rich, cationic peptide selected from phage display libraries that shows anticoccidial activity against Eimeria acervulina. In this manuscript we used a combination of several NMR techniques to tackle these difficulties. The structural features of the membrane-acting peptide PW2 was studied in several membrane mimetic environments: we compared the structural features of PW2 in SDS and DPC micelles, that were reported earlier, with the structure properties in different lipid vesicles and the peptide free in water. We were able to unify the structural information obtained in each of these systems. The structural constraints of the peptide free in water were fundamental for the understanding of plasticity necessary for the membrane interaction. Our data suggested that the WWR sequence is the region responsible for anchoring the peptide to the interfaces, and that this same region displays some degree of conformational order in solution. For PW2, we found that affinity is related to the aromatic region, by anchoring the peptide to the membrane, and specificity is related to the N- and C-termini, which are able to accommodate in the membrane due to its plasticity. (C) 2007 Elsevier B.V. All rights reserved.