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 5
Validation of subpockets as plastic fragment-binding sites in amidase U11. (a) Superimposed structures of bound fragments in aP2 and surrounding residues in the pocket are shown. (b) 2,4-TDI (PDB entry 30qw). (c) DUE-2,4-TDA (PDB entry 30hf). (d) 2,4-TDA (carbamic acid; PDB entry 30hg). (e) MUE-2,4-TDA (carbamic acid; PDB entry 30nq). (f) 2,4-TDA (amine; PDB entry 30rg). 2mF_o − DF_c maps at a 1.0σ contour level are shown as a blue mesh for the ligand along with surrounding residues. Hydrogen bonds are shown as dashed yellow lines and water molecules are depicted as red spheres.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

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

https://doi.org/10.1107/S2059798326010624

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