Co-folding of Carbohydrate-Protein Complexes

- Structure predictions of protein–carbohydrate complexes using AlphaFold3 and Boltz-2, categorized based on whether the ligand stereochemistry is correctly preserved. - Assignment of the absolute configuration for all ligand stereocenters. - Ring conformation analysis for ligands with correctly assigned stereochemistry. - Inputs for all calculations. Protein / ligand pairs: Gal3 / lactose Gal3 / N-acetyllactosamine Gal3 / Cellobiose Gal3 / 4-deoxy-4-fluorocellobiose Gal3 / 2,3,4-deoxy-2,3,4-trifluorocellobiose DC-SIGN / FucOMe DC-SIGN / ManOMe DC-SIGN / histo blood group antigen A type VI Siglec-like binding region GspB / sialyl-T Siglec-like binding region GspB / 3'sialyl-LacNAc Siglec-like binding region Hsa / sialyl-T Siglec-like binding region Hsa / 3'sialyl-LacNAc Siglec-like binding region Has / sLeC Siglec-like binding region Has / sLeX Siglec-like binding region Has / 6S-sLeX