view article

Figure 7
Modelling the covalent thioether linkage between N3 and MPro using AceDRG. (a) Diagram of the enzymatic reaction involved in the linkage of CYS[SG] to PJE[C20] (created using ChemDraw Professional 17.1). (b) Idealized conformers corresponding to the monomers CYS and PJE, as generated using AceDRG and distributed in the CCP4-ML. (c) The AceDRG-generated idealized conformer for the composite component CYS-PJE (figure created using Coot; Emsley et al., 2010BB14). The linkage between the CYS[SG] and PJE[C20] atoms is depicted as a dotted line. The blue transparent surface surrounding atoms in the linked complex highlights which atoms are involved in link dictionary restraints (bond, angle, torsion, chiral and planar restraints); this encompasses both the addition of inter-component restraints as well as modifications applied to the individual components as a consequence of the covalent linkage.

Journal logoSTRUCTURAL
ISSN: 2059-7983
Follow Acta Cryst. D
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds