Fig. 1: The four main conformation ensembles obtained using free restraints MD simulations for DENV2 NS2B/NS3proS135A. | Communications Biology

Fig. 1: The four main conformation ensembles obtained using free restraints MD simulations for DENV2 NS2B/NS3proS135A.

From: Combined NMR and molecular dynamics conformational filter identifies unambiguously dynamic ensembles of Dengue protease NS2B/NS3pro

Fig. 1

(a) The sequences of the NS3proS135A and NS2B domains are displayed with corresponding numbering and schematic colours used in the structural models presented in (b)–(e). The catalytic triad comprising His51, Asp75 and the mutated S135A residues are indicated in dark blue. b–e Ribbon representations of the domain structures of four ensembles comprising 10 obtained molecular models of the DENV-2 NS2B/NS3proS135A heterodimer are presented, including: (b)–(e) ensembles I, II, III and IV, respectively. The globular NS3proS135A domain, comprising residues 1–170, is coloured in blue. N-terminal his tag is coloured in coral. The disordered NS3proS135A C-termini tail is coloured in light blue. The starting structures used for free MD simulations presented in (b)–(e) were obtained as described in the Material and Method section, and are displayed in indigo and dark green for the NS3proS135A and NS2B domains, respectively. The surfaces corresponding to the Van der Waals radius of each heteroatom in the co-factor NS2B are displayed transparent white-grey.

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