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. 2022 Mar 18;13:1449. doi: 10.1038/s41467-022-28938-w

Fig. 7. Role of active-site Arg268.

Fig. 7

a Starting structure of OtCE15A (PDB 6SYR) with MeGlcA. b, c Snapshots of TI1 and TI2 in our simulations with Arg268. d Starting structure of OtCE15A-R268A variant in silico. e Difference omit electron density of CI in crystal structure of OtCE15A-R268A (PDB 7B7H) generated experimentally here (contoured at 4σ level). f Comparison of CI in OtCE15A-R268A generated from our simulation (cyan) with the two experimental ones, i.e., OtCE15A-R268A (blue) and OtCE15A-H408A (PDB 6SZ4, yellow)9 variants. In a–e, C atoms of Arg268 and R268A are highlighted in pink. C atoms of MeGlcA are shown in green. C atoms of catalytic residues generated from simulation and from crystal structure are shown in cyan and blue, respectively. In f, the C atoms in the structure of the R268A simulation, and crystal structures of the two variants—R268A and H408A -  are colored in cyan, blue and yellow, respectively.