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 4
Fragment-based active-site mapping/probing identifies potential pockets for plastic binding to esterase AX^PUR5. (a) Superimposed structures of fragments for esterase with each ligand demonstrated separately. The 2mF_o − DF_c standard map at a 1.0σ contour level for esterase fragments is shown as a blue mesh. (b) The overlap of fragments that bound to eP1 (two hits), eP2 (ten hits) and eP3 (seven hits) is shown in circles with relative sizes corresponding to the number of hits. (c) A close-up view of the fragment-binding pockets with surrounding residues highlighted and the pockets shown in shaded colours.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

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

https://doi.org/10.1107/S2059798326010624

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