Docking studies

Zhu, D., Yang, Y., Buynak, J.D. and Hua, L. (2006) Stereoselective ketone reduction by a carbonyl reductase from Sporobolomyces salmonicolor. Substrate specificity, enantioselectivity and enzyme—substrate docking studies. Organic and Biomolecular Chemistry, 4 (14), 2690-2695. 

J. Matrai, W. Lammens, A. Jonckheer, K. Le Roy, A. Rabijns, W. Van den Ende, and M. De Maeyer, An alternate sucrose binding mode in the E203Q Arabidopsis invertase mutant An X-ray crystallography and docking study, Proteins, 71 (2008) 552-564. 

Oshiro C, Bradley EK, Eksterowicz J, Evensen E, Lamb ML, et al. 2004. Performance of 3D-database molecular docking studies into homology models. J Med Chem 47(3) 764-767. 

Stereoscopic projections for the complex with the a(1- 6)terminal mannose residue in the primary site of ConA in the two possible orientations are shown in Figures 3 and 4. These orientations are slightly different from the one proposed by Carver et al. (13), using NMR and docking studies. 

Docking Studies Using X-Ray Structures and Homology Models... 

During the past several years, a variety of crystal structures of histone lysine and arginine methyltransferase in complex with the cofactor analog SAH and/or in complex with peptide substrates have been reported [92]. However, no 3D structure of a complex between a histone methyltransferase (HMT) and an inhibitor has been reported so far. Due to the lack of experimental structures, a variety of molecular modeling and docking studies has been carried out for H MTs in order to understand the structural requirements for inhibitor binding. 

Wang, D.-F., Helquist, P., Wiech, N.L. and Wiest, O. (2005) Toward selective histone deacetylase inhihitor design homology modeling, docking studies, and molecular dynamics simulations of human class I histone deacetylases. Journal of Medicinal Chemistry, 48, 6936-6947. 

Caroli, A., Botta, G., Brosch, G., Massa, S. and Mai, A. (2008) Class 11-selective histone deacetylase inhibitors. Part 2 alignment-independent GRIND 3-D QSAR, homology and docking studies. European Journal of Medicinal Chemistry, 43, 621-632. 

De Voss et al. pioneered docking studies on bacterial CYP101 and its mutant. In this investigation of 16 potential substrates for CYP101, 15 (94%) compounds were predicted in accordance with the experimental data. The results are based on a modification to DOCK S (135) parameters to allow for... 

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