Fig. 1 The s-s/w-w H-bond pairing principle and the effect of protein-ligand H-bonds on protein-ligand binding. The s-s/w-w H-bond pairing principle and.

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Fig. 1 The s-s/w-w H-bond pairing principle and the effect of protein-ligand H-bonds on protein-ligand binding. The s-s/w-w H-bond pairing principle and the effect of protein-ligand H-bonds on protein-ligand binding. (A) General schematic of the principle. Red and blue circles indicate H-bond acceptors and donors, respectively, with the symbol representing the relative H-bonding capability. (B) Competing H-bonds of two ligand atoms (LA and LB) to a protein atom P: this illustrates the effect of the H-bonding capability on the ligand binding affinity. (C) Relationship between the ΔG° of process (B) and HB − HA; HA and HB are the H-bonding capability of LA and LB, respectively. The slopes of the lines are directly proportional to HW – HP (the difference in H-bonding capability between water and the protein atom). (D) Relationship between ΔGHB for protein-ligand H-bonds and the H-bonding capability of ligand atom (HL). ΔGs-s° is the contribution of s-s pairing H-bonds shown in Fig. 3B to the ligand binding affinity; ΔGw-s° is associated to the polar-apolar interaction (w-s pairing H-bonds) shown in Fig. 3B. The yellow region represents H-bonds that have little effect on binding affinity. Deliang Chen et al. Sci Adv 2016;2:e1501240 Copyright © 2016, The Authors