Substrate Binding Process and Mechanistic Functioning of Type 1 11β-Hydroxysteroid Dehydrogenase from Enhanced Sampling Methods
Figure 2
Top ranked pose for cortisone into 11β-HSD-1 binding site.
Cortisone, NADPH, and residues likely important for substrate catalysis and stabilisation, are depicted as stick models, C-coloured in gray and in white respectively. K44, N123 and T222 are highlighted as stick models, C-coloured in cyan. The protein backbone is represented as blue transparent ribbon. The dotted lines highlight the distances used to monitor the cortisone stability during the MD simulations (see forthcoming sections).