S.N. Protein Rerank pose scorea H-Bond Residue Interacting atom name (protein) Interacting atom ID (ligand) E Intra of ligand atom Interaction E (kcal/mol) Interaction Distance (A°) 1 RtDaao -55.486 -1.848 Thr 1179 O N (5) -0.546 -0.823 3.04 Asp 1036 O N (0) -0.547 -1.02 2.64 2 PkDaao chain A -48.559 -2.5 Gly 200 O N (0) -0.547 -2.5 2.82 3 PkDaao chain B -48.232 -2.37 Gly 200 O N (0) -0.547 -2.37 2.99 4 PkDaao chain C -48.129 -2.29 Val 47 O N (0) -0.547 -1.325 2.67 5 Gly 198 O N (5) -0.545 -0.878 3.3 6 Gly 281 O N(5) -0.545 -0.093 2.73 7 PkDaao chain D -47.922 -2.54 Gly 198 O N (5) -0.546 -2.07 3.18 8 Val 47 O N (0) -0.547 -2.5 2.74 9 Gly 281 O N(5) -0.546 -2.5 2.73 10 PkDaao chain E -47.459 -2.05 Val 47 O N(0) -0.547 -0.796 2.75 11 Gly 198 O N (5) -0.546 -0.956 3.19 12 Gly 281 O N (5) -0.546 -0.303 2.75 13 PkDaao chain F -47.981 -1.63 Gly 200 O N (5) -0.546 -1.88 2.91 14 PkDaao chain G -46.238 -3.59 Leu 51 O N (5) -0.546 -2.5 2.6 15 Thr 317 OG 1 N (5) -0.546 -1.09 2.6 16 PkDaao chain H -48.299 -2.5 Gly 200 O N (5) -0.546 -2.5 2.82

Table 1: Molecular docking poses score of PAni (CID_16213194) with RtDaao and PkDaao. aThe rerank score is a linear combination of E-inter (steric, Van der Waals, hydrogen bonding, electrostatic) between the ligand and the protein, and E-intra (torsion, sp2-sp2, hydrogen bonding, Van der Waals, electrostatic) of the ligand weighted by pre-defined coefficients