Table 1.

In-silico docking analysis predicts relatively higher binding affinity of the CFA/I docking site to Le^a-5.

Pose I.D	XP Glide Score	MM-GBSA score	Effective Binding Energy Ia	Effective Binding Energy IIb	Ligand solvent GB	Ligand strain energy	Linear Interaction Energyc
Selected Le a -5 docking poses
a03	−8.898	−52.583	−0.061	−0.907	−32.956	7.368	−19.627
a04	−10.036	−52.168	−0.061	−0.899	−40.076	15.161	−12.092
a06	−10.182	−49.319	−0.058	−0.850	−37.542	18.196	−11.777
a08	−10.310	−45.768	−0.054	−0.789	−32.258	14.674	−13.509
a09	−8.005	−45.628	−0.053	−0.787	−37.112	10.394	−8.517
Selected Leb-6 docking poses
b01	−8.302	−56.176	−0.056	−0.826	−53.394	0.935	−2.782
b02	−8.798	−55.204	−0.055	−0.812	−36.825	0.081	−18.379
b05	−8.395	−48.488	−0.048	−0.713	−38.728	11.456	−9.759
b07	−8.046	−46.198	−0.046	−0.679	−39.974	5.267	−6.224
b08	−9.352	−44.813	−0.045	−0.659	−41.044	5.922	−3.769

Candidate poses selected from the ten highest ranked Le^a-5 and Le^b-6 docking scores based on lowest Effective Binding Energy I and II, that predict CfaB binding near/on Lewis antigen moieties of either the Le^a-5 or Le^b-6 glycan. All energy score units are measured in kcal/mol.

^aMM-GBSA score/molecular weight of glycan.

^bMM-GBSA score/number of heavy atoms in glycan.

^cMM-GBSA score - Ligand solvent GB.