Figure S1. NOE measurements performed on compound 4.

Table S1. Hydrogen bond interactions of the inhibitors with residues at the catalytic site of GPb in the crystal.

Table S2. Potential van der Waals interactions of compounds GlcFU and 5 with GPb residues upon binding to the catalytic site.

Table S3. QM/MM-PBSA results for estimation of Binding Free Energies (BFEs) using ligand docking poses “relaxed” including a small flexible protein regiona

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