Figure 3. Fragments have a similar distribution across protein sites but different binding modes at room temperature (RT).

Overview of fragments bound across PTP1B at RT, colored by RT pose compared to cryogenic (cryo) pose: same site, same pose (blue); same site, new pose (orange); new site (red). See Table 2 for more details on the definitions of these classifications. Also highlighted are the active-site WPD loop (red), P loop (yellow), 197 allosteric site (green), BB allosteric site (orange), and L16 allosteric site (purple) (Keedy et al., 2018). The protein is shown in its open conformation with the WPD loop and L16 in the open state. The α7 helix is not shown since it is disordered when the protein is in the open state, which is favored at higher temperatures (Keedy et al., 2018). α7 does become ordered in one RT fragment-bound structure, but is not shown here.

Figure 3—figure supplement 1. Fragments bound at room temperature (RT) colored by RT screen.

Same views and fragments as Figure 3, but with fragments colored based on the RT screen: 1-xtal (dark pink) or in situ (light pink).