Fig. 3: The NSD2-ssK36 peptide complex establishes more SN2 TS-like conformations than the NSD2-H3K36 complex.
From: Discovery of NSD2 non-histone substrates and design of a super-substrate
a Superposition of 10 randomly selected peptide structures taken from the ssK36 and H3K36 MD simulations after superposition of the NSD2 proteins. The peptides are shown in red (ssK36) and blue (H3K36) ribbon. For clarity, only one NSD2 structure is shown in tan ribbon, with Zinc ions in gray and AdoMet in yellow. b Average number of SN2 TS-like conformations observed in the 50 MD simulation replicates of 100 ns for each peptide complexed to NSD2 and AdoMet. Boxes show the median, 1st and 3rd quartile (n = 50 independent MD simulations). Whiskers display the 1.5 IQR distance. The p-value was determined by a two-sided T-test with unequal variance. c Histogram of simulation replicates shown in panel (b), where every replicate was sorted into bins depending on how many TS-like conformations were observed during the simulation run.
