Extended Data Fig. 8: MD simulations of substrate 3-ox in CtdP active site.
From: An NmrA-like enzyme-catalysed redox-mediated Diels–Alder cycloaddition with anti-selectivity
a, Tracking the distance between the carbon atom that gets oxidized to form 3-ox and the hydride transferred to form NADPH during three 1.2-microsecond MD simulations. b, The hydrogen bond between substrate 3-ox and NADPH in MD simulations. The amide N-H of substrate 3-ox is the H-bond donor and the ribose 2′-OH of NADPH is the H-bond acceptor. The plot illustrates the N-O distance as a function of time over three 1.2-microsecond MD simulations. c, MD snapshot of CtdP active site in which substrate 3-ox has an α-anti conformation and the shortest DA bond lengths.
