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