Computational Elucidation of Structural Basis for Ligand Binding with Leishmania donovani Adenosine Kinase

Table 2

Polar contacts information from docking calculation between ligands and protein.

Hits	Residue	Atoms	Distance (Å)
O1	Asp 16	O(H)⋯(O), O(H)⋯(O)	1.8, 2.0
	Gly 62	(O)H⋯N(H)	1.7
	Ser 63	(N)⋯N(H)	1.7
	Arg 131	(O)H⋯N(H), (O)H⋯N(H)	1.9, 2.1
	Asp 299	O(H)⋯(O)	2.1
O2	Asp 16	O(H)⋯(O), O(H)⋯(O), O(H)⋯(O)	1.9, 2.3, 2.1
	Gly 62	(O)H⋯N(H)	1.9
	Ser 63	(N)⋯N(H)	2.0
	Arg 131	(O)H⋯N(H)	2.1
	Asp 299	(O)H⋯N(H), O(H)⋯(O)	2.4, 1.6
O3	Asp 16	O(H)⋯(O), O(H)⋯(O)	1.8, 1.9
	Gly 62	(O)H⋯N(H)	1.7
	Ser 63	(N)⋯N(H)	1.8
	Arg 131	N(H)⋯(O)H, N(H)⋯(O)H	1.7, 2.2
	Asp 299	H(O)⋯(O)	2.0
O4	Asp 16	O(H)⋯(O), O(H)⋯(O)	2.0, 1.8
	Gly 62	(O)H⋯N(H)	1.8
	Ser 63	(N)⋯N(H)	1.8
	Arg 131	(O)H⋯N(H), (O)H⋯N(H)	1.9, 2.0
O5	Asp 16	O(H)⋯(O), O(H)⋯(O)	1.8, 1.6
	Gly 62	(O)H⋯N(H)	1.6
	Ser 63	(N)⋯N(H)	1.8
	Arg 131	(O)H⋯N(H), (O)H⋯N(H)	2.0, 1.7
O6	Asp 16	O(H)⋯(O), O(H)⋯(O)	2.0, 1.9
	Gly 62	(O)H⋯N(H)	1.9
	Ser 63	(N)⋯N(H)	1.9
	Arg 131	(O)H⋯N(H)	2.1
	Asp 299	N(H)⋯(O)	2.1
N1	Asp 16	O(H)⋯(O)	1.9
	Thy 34	O(H)⋯(O), O(H)⋯(O)	2.0, 1.9
	Cys 37	O(H)⋯(O)	2.3
	Ser 63	(O)⋯N(H), (O)⋯N(H)	2.7, 1.9
	Arg 131	(O)⋯N(H), (O)H⋯N(H)	2.4, 2.2
	Ser 196	O(H)⋯(O)	2.2
	Asp 299	O(H)⋯(O)	1.7
N2	Asn 12	(O)⋯N(H)	1.8