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Additional Supporting Information may be found in the online version of this article.

FilenameFormatSizeDescription
PRO_2155_sm_SuppFig1.tif442KSupplemental Figure 1. RMSD vs. time plots for all nine simulations. A) 1UH5 apo simulation, B) 3LT0 apo simulation, C) 3LSY apo simulation, D) 1UH5 NAD-bound simulation, E) 3LT0 NAD-bound simulation, F) 3LSY NAD-bound simulation, G) 1UH5 TCL-NAD-bound simulation, H) 3LT0 FT1-NAD-bound simulation, and I) 3LSY FT0-NAD-bound simulation. All simulations equilibrate within 10-20 ns.
PRO_2155_sm_SuppFig2.tif472KSupplemental Figure 2. Principal-component analysis for all nine simulations. Projections of the MD trajectory into PC1-PC2 space are shown in panels A through I. A) 1UH5 apo simulation, B) 3LT0 apo simulation, C) 3LSY apo simulation, D) 1UH5 NAD-bound simulation, E) 3LT0 NAD-bound simulation, F) 3LSY NAD-bound simulation, G) 1UH5 TCL-NAD-bound simulation, H) 3LT0 FT1-NAD-bound simulation, and I) 3LSY FT0-NAD-bound simulation. Panel I shows the PC1-PC2 space generated from experimental structures. The subunits of the dimer starting structures are labeled red (1UH5), blue (3LT0), and green (3LSY).
PRO_2155_sm_SuppFig3.tif413KSupplemental Figure 3. ϕ-stacking interactions as seen by the center-of-mass distances between a ligand phenol ring and the NAD nicotinamide ring over the course of the simulation. A) 1UH5 TCL-NAD-bound simulation, B) 3LT0 FT1-NAD-bound simulation, and C) 3LSY FT0-NAD-bound simulation.
PRO_2155_sm_SuppFig4.tif1005KSupplemental Figure 4. ϕ-stacking interaction between the FT1 ligand and Tyr182 residue. Snapshot taken from pocket 2 of the 3LT0 ligand-cofactor-bound simulation. The coordinates of Tyr182 are colored in red.
PRO_2155_sm_SuppFig5.tif694KSupplemental Figure 5. Ten small organic probes placed by FTMAP into the central cavity of ENR. The ENR subunits are colored in different colors. Probes associated with a beta sheet region at the interface between two subunit C-termini.

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