Table 2. Distances of the catalytic zinc atom to the binding residue and ligand chelating atoms in the models of MC2776 and MC2780 docked to KDAC1 protein of different species.

The distances shown are in the unit of Angstroms. The chemical formulae for both ligands are depicted in Fig 1. O1 and O2 are from hydroxamate group of the ligands. Other atoms are from the protein, as shown in Figs 4 and 5. The coordinates of the models as pdb file are available in S1 Supporting Materials.

Compound	MC2776				MC2780
Species	H. sapiens	B. malayi	L. donovani	P. falciparum	H. sapiens	B. malayi	L. donovani	P. falciparum
ZN-ND1 (His171) (a)	3.18 ± 0.47	2.80 ± 0.04	2.51 ± 0.18	2.64 ± 0.12	2.76 ± 0.09	2.75 ± 0.09	2.30 ± 0.05	2.66 ± 0.15
ZN-O (Asp169) (b)	2.26 ± 0.13	2.22 ± 0.05	2.43 ± 0.03	2.39 ± 0.07	2.12 ± 0.04	2.17 ± 0.03	2.41 ± 0.02	2.46 ± 0.11
ZN-O (Asp257) (c)	2.68 ± 0.31	2.18 ± 0.08	2.17 ± 0.08	2.18 ± 0.06	2.44 ± 0.03	2.16 ± 0.06	2.09 ± 0.09	2.20 ± 0.04
ZN-O1 (Ligand) (d)	2.24 ± 0.29	2.08 ± 0.02	2.06 ± 0.06	2.09 ± 0.05	2.04 ± 0.01	2.11 ± 0.04	2.05 ± 0.04	2.13 ± 0.08
ZN-O2 (Ligand) (e)	2.59 ± 0.41	2.26 ± 0.05	2.83 ± 0.41	2.48 ± 0.26	2.62 ± 0.15	3.09 ± 0.08	3.10 ± 0.21	2.21 ± 0.11
EC50(IC50) (mM)	>10	4.39	-	-	4.81	2.53	0.47	0.06