Academic literature on the topic '1QFE'

Phytases are used for feeding monogastric animals, because they hydrolyze phytic acid generating inorganic phosphate. Aspergillus niger 3-phytase A (PDB: 3K4Q) and 3-phytase B (PDB: 1QFX) were characterized using bioinformatic tools. Results showed that both enzymes have highly conserved catalytic pockets, supporting their classification as histidine acid phosphatases. 2D structures consist of 43% alpha-helix, 12% beta-sheet, and 45% others and 38% alpha-helix, 12% beta-sheet, and 50% others, respectively, and pI 4.94 and 4.60, aliphatic index 72.25 and 70.26 and average hydrophobicity of −0,304 and −0.330, respectively, suggesting aqueous media interaction. Glycosylation and glycation sites allowed detecting zones that can affect folding and biological activity, suggesting fragmentation. Docking showed that H59 and H63 act as nucleophiles and that D339 and D319 are proton donor residues. MW of 3K4Q (48.84 kDa) and 1QFX (50.78 kDa) is similar; 1QFX forms homodimers which will originate homotetramers with several catalytic center accessible to the ligand. 3K4Q is less stable (instability index 45.41) than 1QFX (instability index 33.66), but the estimated lifespan for 3K4Q is superior. Van der Waals interactions generate hydrogen bonds between the active center and O2 or H of the phytic acid phosphate groups, providing greater stability to these temporal molecular interactions.

The three-dimensional (3D) structure of proteins is necessary to understand the properties and functions of proteins. Determining protein structure by laboratory equipment is quite complicated and expensive. An alternative method to predict the 3D structure of proteins in the in silico method. One of the in silico methods is homology modeling. Homology modeling is done using the SWISS-MODEL server. Proteins that will be modeled in the 3D structure are proteins that do not yet have a structure in the RCSB PDB database. Protein sequences were obtained from the UniProt database with code A0A0B6VWS2. The results showed that there were two models selected, namely model-1 with the PDB code template 1q0e and model-2 with the PDB code template 3gtv. The results of sequence alignment and model visualization show that model-1 and model-2 are identical. The evaluation and assessment of model-1 on the Ramachandran Plot have a Favored area of ??97.36%, a MolProbity score of 0.79, and a QMEAN value is 1.13. Model-1 is a good 3D protein structure model.

Siglecs are the major homologous subfamily of I-type lectins with an ability to recognize sialylated glycans. Siglecs are attractive therapeutic targets because of their endocytic properties, ability to modulate receptor signaling and cell-type specific expression pattern. Sialoadhesin (Sn/ Siglec-1/ CD169), a member of the Siglec family expressed on subsets of resident and inflammatory macrophages and involves in modulation of inflammation and immunity. In this work, 3-D structure of human Siglec-1 (hSiglec-1) was predicted based on X-ray crystallo-graphically determined structure of mouse Siglec-1[mSiglec-1(PDB ID: 1QFP)] using molecular modeling techniques. The structure of complexes in solution of hSiglec-1 with ligands, glycopeptide and 3′-sialyllactose were predicted using a novel docking technique comprising of repeated cycles of molecular dynamics and energy minimization. Calculation of the free energies of binding of complexes suggested that glycopeptide can form stable complex with dissociation constant value of 3.31 μM whereas complex formation of 3′-sialyllactose with the protein in aqueous medium is thermodynamically unfavorable. The structural analysis of theses complexes represent the functional recognition interactions of this protein with the bound sugar molecule and as such provide detailed information about functional roles of such sugar binding protein.

OBJECTIVE: To evaluate the evidence supporting the use of propylthiouracil (PTU) versus methimazole for the treatment of Graves' disease during pregnancy. DATA SOURCES: An English-language literature search was conducted using MEDLINE (1966–March 2007). Identified articles were then reviewed for additional sources. Search terms included hyperthyroidism, Graves' disease, pregnancy, propylthiouracil, and methimazole. STUDY SELECTION AND DATA EXTRACTION: All clinical trials and case reports that were published in English and reported either subjective or objective outcomes were reviewed. DATA SYNTHESIS: Rationale supporting the use of PTU over methimazole in treatment of Graves' disease during pregnancy is limited. Theories suggesting that PTU has less placental transfer to the fetus than methimazole are not supported by current literature. Studies demonstrating a causal relationship between methimazole use during pregnancy and congenital anomalies and/or fetal hypothyroidism do not exist. CONCLUSIONS: The selection of PTU versus methimazole for the treatment of Graves' disease during pregnancy should not be based solely on the following assumptions: that PTU crosses the placenta less than methimazole, that PTU leads to less fetal hypothyroidism, or that exposure to methimazole during pregnancy leads to decreased intellectual function in children. However, due to a possible association between the use of methimazole during pregnancy and fetal anomalies such as aplasia cutis, esophageal atresia, and choanal atresia, methimazole may be a less desirable first-line treatment for Graves' disease in pregnancy than PTU. Therefore, in the absence of a compelling indication for the use of methimazole, PTU should still be considered as the first-line agent in the treatment of Graves' disease during pregnancy. Methimazole should be considered a viable second choice if the patient is intolerant to PTU, has an allergic reaction to PTU, or fails to become euthyroid while receiving PTU. CONCLUSIONES: La selección de PTU versus metimazole en el tratamiento de enfermedad de Graves durante el embarazo no debe ser basada en la siguiente información: 1que PTU cruza la placenta a un menor grado que metimazole, que PTU se asocia con menos hipotiroidismo fetal, ó que la exposición a metimazole durante el embarazo lleva a una disminución en la función intelectual en niños. Sin embargo, debido a una posible asociación entre el uso de metimazole durante el embarazo y anormalidades fetales tales como aplasia cutis, atresia esofageal y atresia choanal, metimazole podría ser una alternativa de primera línea menos deseable para el tratamiento de enfermedad de Graves durante el embarazo que PTU. Por lo tanto, en la ausencia de indicación contundente para el uso de metimazole, PTU debe considerarse el agente de primera línea en el tratamiento de enfermedad de Graves durante el embarazo. Sin embargo, metimazole puede considerarse un agente alterno si el paciente no tolera el PTU, tiene reacción alérgica a PTU o falla en convertir a eutirodeo con PTU. RÉSUMÉ: Il existe peu de justification à l'utilisation du PTU plutôt que du methimazole. Certaines théories suggérant que le PTU traverse moins la barrière placentaire ne sont pas, à l'heure actuelle, supportées par des évidences. Les études démontrant une relation de cause à effet entre le methimazole et des anomalies congénitales et/ou de l'hypothyroïdisme chez le fétus n'existent pas.

In this work, we develop effective field theory (EFT) methods for the study of a wide variety of condensed matter systems, including superfluids, ordinary fluids, solids, and supersolids. As a first application, we focus on the dynamics of vortex lines in trapped superfluid condensates, studying their precessional motion and working out the frequency of precession from EFT principles. We consider the effects of trapping in two and three dimensions, as well as implications of trapping for the dispersion relation of Kelvin waves along superfluid vortex lines. We also apply our formalism to study the effects of gravitational fields on sound waves in several different media, discovering that localized sound waves propagate with an associated (negative) net mass, which in turn generates a tiny gravitational field. We confirm that this effect is a robust result that can be found from purely classical, non-relativistic methods. We then present three Lorentz invariant, renormalizable, weakly coupled theories that implement the symmetry-breaking pattern of a perturbative homogeneous and isotropic solid, as potential UV-completions of the low-energy effective theory that we studied. We demonstrate that a particular class of homogeneous, isotropic solids at long distances corresponds to states that are also homogeneous at short distances, unlike typical solids found in nature. We find that each case leads to the same rather unorthodox effective theory of a solid with luminal transverse excitations. Finally, we discuss applications of the methods we have developed and the potential for interesting new directions of this research.