Sentence examples for by comparative modeling of from inspiring English sources

The theoretical structure of CD36-FA binding site of 1HMT was generated using MODELLER-9v11 16 by comparative modeling of protein structure prediction.

Furthermore, structures of wild and mutant enzymes were predicted by comparative modeling and the importance of the insertions at the active site loop were also assigned by molecular docking and dynamics simulations in order to evaluate essential role of this loop for the enzymatic activity.

In the present work, a 3D model of the rat histamine H3 receptor, built by comparative modeling from the crystallographic coordinates of bovine rhodopsin, is presented with the discussion of its ability to predict the potency of known and new H3 antagonists.

The 3D structure of Kir2.1 was built by comparative modeling using the software Modeller® (58).

The design is similarly based on the combined use of the previous pharmacophore together with traditional medicinal chemistry techniques motivated by the comparative modeling of the 3-D structures of 2 docked into the COX active sites.

Initial atomic coordinates of the chimeras were obtained from the structures of xylanase from B. subtilis (PDB code 1XXN [ 56]) and XBP from E. coli (PDB code 3M9W for open xylose-free and 3MA0 for closed xylose-bound [ 67]) as templates for building the structural models of the chimeras by comparative modeling techniques with the program MODELLER 9.13 [ 68].

The templates thus identified, GH10 XYLANASE from Fusarium oxysporum (PDB code 3U7B [ 5]) and a cellulose-binding domain (CBD) of endoglucanase I from Trichoderma reesei (PDB code 4BMF [ 11]) were used for building a structural model of the XYN10A by comparative modeling techniques with the program MODELLER9v12 [ 21].

Three-dimensional (3D) homology model of Leishmania donovani geranylgeranyltransferase-II (LdGGTase-II) was generated by comparative modeling using MODELLER 9v8 [ 56] with crystal structure of Rab escort protein-1 in complex with Rab geranylgeranyltransferase and isoprenoid from Rattus norvegicus (PDB ID-1LTX) was selected as a template for structure modeling.

Since a molecular structure of TGR5 was not available, a structural model was generated by comparative modeling in order to predict the role of the nonsynonymous mutations (for details see Results S1).

We also predicted the structure of nasonin-1 by comparative modeling using scorpion neurotoxin cobatoxin (PDB: 1PJV) [ 43] as a template.

The main chains of these models were made congruent by comparative modeling using the I-TASSER models as templates.