Skip to main content
. Author manuscript; available in PMC: 2020 Apr 1.
Published in final edited form as: Trends Biochem Sci. 2018 Dec 14;44(4):351–364. doi: 10.1016/j.tibs.2018.11.007

Figure 2. Accounting for protein shape-shifting leads to improved predictions of an enzyme’s catalytic efficiency.

Figure 2.

(A) Docking the antibiotic cefotaxime against the active site of a single structure of different TEM variants is a poor predictor (R = −0.37±0.07) of their activity against cefotaxime. (B) The total population of a set of states from an MSM, called cefotaximase states because they are believed to be active against cefotaxime, is a strong predictor of cefotaxime activity (R = 0.79±0.03). Figure adapted from [7]. Abbreviation: MSM, Markov state model.