Extended Data Fig. 4 ∣. SSNMR AmB-Erg structure and water MD simulations.

a, An overlay of the AmB structures from the 10 lowest energy lattices with the average and standard deviation of the dihedral angle at the mycosamine attachment b, Overlay of AmB and one Erg from the minimal subunit for the 6 structures, taken from the 10 lowest energy lattices of the calculation, in which the 3β-hydroxyl oxygen is within 4 Å of the C2’ hydroxyl oxygen. Water interactions from MD simulations for Erg-bound AmB, c, and Erg-bound C2’epiAmB, d, sponges. left, overlays of observed water molecules within the sponges highlighting regions of high water propensity. Right, single models taken from the overlays on the left showing representative positions of persistent waters and distances (in Å) consistent with hydrogen bonding interactions. See Extended Data Table 1 for SSNMR structure statistics.