Molecular Modeling and Structural Analysis of Five SE Clan (S12 Family) Serine Proteases

2011 ◽  
Vol 3 (5) ◽  
pp. 435-448 ◽  
Author(s):  
Aparna Laskar ◽  
Sirshendu Chatterjee ◽  
Anirban Roy ◽  
Sumit Kumar Dey ◽  
Chhabinath Mandal
Keyword(s):  
Molecular Modeling ◽  
Structural Analysis ◽  
Serine Proteases

scholarly journals Molecular modeling and structural analysis of some tetrahydroindazole and cyclopentanepyrazole derivatives as COX-2 Inhibitors

2021 ◽  
pp. 103540
Author(s):  
Efraín Polo-Cuadrado ◽  
Karen Acosta-Quiroga ◽  
Cristian Rojas-Peña ◽  
Yeray A. Rodriguez-Nuñez ◽  
Yorley Duarte ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Structural Analysis ◽  
Cox 2 ◽  
Cox 2 Inhibitors

STRUCTURAL ANALYSIS OF CYP2C9 AND CYP2C5 AND AN EVALUATION OF COMMONLY USED MOLECULAR MODELING TECHNIQUES

2004 ◽  
Vol 32 (11) ◽  
pp. 1218-1229 ◽  
Author(s):  
Lovisa Afzelius ◽  
Florian Raubacher ◽  
Anders Karlén ◽  
Flemming Steen Jørgensen ◽  
Tommy B. Andersson ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Structural Analysis ◽  
Modeling Techniques

scholarly journals Modeling and structural analysis of PA clan serine proteases

2012 ◽  
Vol 5 (1) ◽  
Author(s):  
Aparna Laskar ◽  
Euan J Rodger ◽  
Aniruddha Chatterjee ◽  
Chhabinath Mandal
Keyword(s):  
Structural Analysis ◽  
Serine Proteases

scholarly journals Three-Dimensional Molecular Modeling of a Diverse Range of SC Clan Serine Proteases

2012 ◽  
Vol 2012 ◽  
pp. 1-9 ◽  
Author(s):  
Aparna Laskar ◽  
Aniruddha Chatterjee ◽  
Somnath Chatterjee ◽  
Euan J. Rodger
Keyword(s):  
Molecular Modeling ◽  
Structure Prediction ◽  
Serine Proteases ◽  
Three Dimensional ◽  
Catalytic Triad ◽  
Evolutionary Divergence ◽  
Catalytic Core ◽  
Diverse Range ◽  
Wide Range ◽  
Surface Electrostatic Potential

Serine proteases are involved in a variety of biological processes and are classified into clans sharing structural homology. Although various three-dimensional structures of SC clan proteases have been experimentally determined, they are mostly bacterial and animal proteases, with some from archaea, plants, and fungi, and as yet no structures have been determined for protozoa. To bridge this gap, we have used molecular modeling techniques to investigate the structural properties of different SC clan serine proteases from a diverse range of taxa. Either SWISS-MODEL was used for homology-based structure prediction or the LOOPP server was used for threading-based structure prediction. The predicted models were refined using Insight II and SCRWL and validated against experimental structures. Investigation of secondary structures and electrostatic surface potential was performed using MOLMOL. The structural geometry of the catalytic core shows clear deviations between taxa, but the relative positions of the catalytic triad residues were conserved. Evolutionary divergence was also exhibited by large variation in secondary structure features outside the core, differences in overall amino acid distribution, and unique surface electrostatic potential patterns between species. Encompassing a wide range of taxa, our structural analysis provides an evolutionary perspective on SC clan serine proteases.

scholarly journals Enzyme kinetics, structural analysis and molecular modeling studies on a series of Schistosoma mansoni PNP inhibitors

2011 ◽  
Vol 22 (3) ◽  
pp. 583-591 ◽  
Author(s):  
Matheus P Postigo ◽  
Renata Krogh ◽  
Marcela F Terni ◽  
Humberto M Pereira ◽  
Glaucius Oliva ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Structural Analysis ◽  
Schistosoma Mansoni ◽  
Enzyme Kinetics ◽  
Modeling Studies ◽  
Molecular Modeling Studies

scholarly journals Structural Analysis of an Echinococcus granulosus Actin-Fragmenting Protein by Small-Angle X-Ray Scattering Studies and Molecular Modeling

2006 ◽  
Vol 90 (9) ◽  
pp. 3216-3223 ◽  
Author(s):  
Eliana D. Grimm ◽  
Rodrigo V. Portugal ◽  
Mário de Oliveira Neto ◽  
Nádia H. Martins ◽  
Igor Polikarpov ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Structural Analysis ◽  
Echinococcus Granulosus ◽  
Small Angle ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering
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