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![[Figure 7]](ir5022fig7mag.jpg)
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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., 2010  ). 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. |
![[Figure 7]](ir5022fig7.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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