Fragment-based active-site exploration of urethane hydrolases reveals a diversity of urethane binding modes

Bicer, D.; Kochubei, D.; Graham, R.; Peña-Díaz, S.; Rotilio, L.; Villadsen, N.L.; Sommerfeldt, A.; Johansen, M.B.; Sandahl, A.; Thirup, S.S.; Morth, J.P.; Otzen, D.E.

doi:10.1107/S2059798326010624

Figure 3
Fragment-based active-site mapping/probing identifies potential pockets for plastic binding to amidase U11-S173A. (a) Superimposed structures of fragments for amidase with each ligand demonstrated separately. The 2mF_o − DF_c standard map at a 1.5σ contour level for amidase fragments is shown as a blue mesh. (b) Overlap of fragments that bound to aP1 (three hits) and aP2 (nine hits) shown in circles with relative sizes corresponding to the number of hits. (c) Close-up view of fragment-binding pockets with surrounding residues highlighted; the pockets are shown in shaded colours.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 82| Part 11| November 2026| Pages 1298-1317

https://doi.org/10.1107/S2059798326010624

Open

access