Báo cáo Y học: Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant doc

... Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant Jimmy Lindberg 1 , Snævar Sigurðsson 1 , ... PNU142721 partly overlap the trifluoromethyl group of Efavirenz. Furthermore, wing2 composed of the heterocyclic ring structure of MSC194 and the substituted pyrimidine f...

Ngày tải lên: 18/03/2014, 01:20

... unexpected stereospecificity is caused by conformational control of the bound sub- strate, which enforces a gauche(–) conformer for v 1 instead of the trans conformers observed for the asparagine oxygenase AsnO and other ... was previously shown that two enzymes, VioC and VioD, from the biosynthetic pathway of viomycin catalyze the conversion of free l-arginine to (2S...

Ngày tải lên: 16/03/2014, 02:20

... its O4 hydroxyl to the carbonyl group of Gly102. A second potential, but weaker hydrogen bond may be present between O7 of the N-acetyl group and the side chain hydroxyl of Ser45. O3 of GlcNAc ... closely related systems, PAL and con A, can be used as a basis for theoretical calculations and force-field valid- ation and may help towards correct prediction and a tr...

Ngày tải lên: 23/03/2014, 11:20

... between the carboxylate group of E422 and the amine groups of K43 and K44 of monomer B, and the side chains of R421 and D12 of monomer A. These residues point towards the inte- rior of the peptide ... using the Haddock docking calculations. The rmsd values for the 20 lowest-energy conformers of the best cluster are 0.71 ± 0.11 A ˚ for the backbo...

Ngày tải lên: 29/03/2014, 09:20

... Here, we identify the mutation N64D as being respon- sible for these changes. Furthermore, we crystallized the mutant enzyme in the presence of one of its substrates, thymidine, and the feedback ... bound to the 3¢-OH group of the substrate while there is no density for that interaction in the mutant structure (Fig. 2B). Structural basis for altered propert...

Ngày tải lên: 30/03/2014, 20:20

... ligand, trehalose, is half-buried, and the form of the cleft is markedly different from those of TvuCMBP and EcoMBP. These observations suggest that the structure of the N-domain part and the ... play the key role in binding. The cleft of the sugar-binding site of TvuCMBP is also wider than that of EcoMBP. These findings suggest that the sugar-binding site...

Ngày tải lên: 19/02/2014, 00:20

... X-ray crystallography and NMR spectroscopy, provide details of the structure of the metal-ion bind- ing sites and their coordination spheres [6,7]. The disadvantages of X-ray crystallography and ... critical for retaining ribozyme activity [16–18]. In the present study, we applied the NAIM method to study the structural basis of the molecular mecha- nism unde...

Ngày tải lên: 16/03/2014, 06:20

... 2)]-b-D-xylopyranosyl-(1 fi 4)-b-D-xylopyranosyl-(1 fi 4)-D-xylose; MeXyl 3 Xyl 3 , 4-O-methyl-a- D-glucuronosyl-(1 fi 2)-b-D-xylopyranosyl-(1 fi 4)-b-D-xylopyranosyl-(1 fi 4)-D-xylose; MeXyl 3 Xyl 4 , ... covering the enzyme binding site and Xyl resi- dues of the xylan main chain. The final step could be the locking of the substrate, namely MeGlcA and a xylosyl or xylobiosyl moie...

Ngày tải lên: 22/03/2014, 16:20

... members of the D -2- hydroxyacid dehydrogenase family give a chemically satisfying view of the substrate stereoselectivity and catalytic requirements for the hydride trans- fer reaction. A model for ... identity 19.9% and similarity 30.7%; 31.6 and 2.3 A ˚ for Z-score and rmsd values, respectively). The secondary structure elements of HGDH are displayed by rods fo...

Ngày tải lên: 23/03/2014, 13:20

... acilities provided by the National Facility for High Field NMR supported by the Department of Science and Technology (DST), Department of Biotechnology (DBT), Council of Scientific and Industrial Research ... convergence and structure analysis. In the event of any constraint violation, another round of dynamics was performed by varying initial temperature as well as th...

Ngày tải lên: 31/03/2014, 09:20