Fig. 5: LC3/GABARAP hit identification via X-ray crystallography fragment screening (XChem). | Nature Communications

Fig. 5: LC3/GABARAP hit identification via X-ray crystallography fragment screening (XChem).

From: Critical assessment of LC3/GABARAP ligands used for degrader development and ligandability of LC3/GABARAP binding pockets

Fig. 5

a Schematic workflow of the XChem screening, resulting in 21 identified hits. The hits are sorted by LC3B surface occupancy in the low part. b Overlay of crystal structures containing diverse fragments bound to LC3B. Bound fragments are depicted as chemical structures with arrows pointing to the binding sites: HP1 (pink), HP2 orange), UDS (cyan, key UDS residue F80 is shown blue), identified regions S1 (yellow) and S2 (light green). The insert shows the correct pose for x0100 within UDS (rotations by y45° and x20° degrees from the main plot). All structures available at protein data bank (PDB IDs 7GA8-7GA9 and 7GAA-7GAS). Exemplary electron density maps for representative binders are shown in Supplementary Fig. 13, data collection and refinement statistics are presented in the Supplementary Table 4. c Overlay of the three published crystal structures of LC3A containing small molecule fragments (PDB IDs 7R9W, 7R9Z and 7RA0) with bound fragments depicted by chemical structures22.

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