Figure 1.

Crystal structures of ligand-bound glycosyltransferases: (A) HepI (PDB: 2H1H) and GtfA (PDB: 1PN3) colored for N domain (blue), C domain (red), linker (green), and spine (orange, only in GtfA) regions. HepI and GtfA cofactors, ADPH and TDP, respectively, and GtfA substrate DVV, are shown as ball and stick representation, which are located between N and C domains. Ligands are included to highlight the location of the binding catalytic site. (B) Inverting and retaining mechanisms by glycosyltransferases. Our simulations were performed without any substrates for the unbound HepI and GtfA.