Atomic hydration potentials using a Monte Carlo Reference State (MCRS) for protein solvation modeling

BMC Structural Biology

Table 1 Prediction of hydration sites in 16 structures

##	Protein	Number of Amino Acids	Structural waters (experimental)	Hydration sites predicted	Water prediction average RMSD	Z-score
1	1AJJ	37	30	60	1.02	6.97
2	1ECA	136	94	188	1.72	4.72
3	1ENH	54	33	66	0.87	5.36
4	1FFO	202	122	244	0.91	9.18
5	1IRD	287	325	650	1.44	2.69
6	1KR7	110	106	212	0.86	9.60
7	1MAA	540	187	374	1.32	5.41
8	1MOF	53	39	78	0.90	7.34
9	1SBX	103	79	158	0.86	10.41
10	1UOY	64	126	252	1.03	7.73
11	4MT2	62	69	138	1.35	4.48
12	5PTI	58	63	126	1.07	8.53
13	1IFC	131	206	412	1.49	6.15
14	2PTH	193	175	350	1.68	5.91
15	3EBX	62	82	164	1.58	4.52
16	4PTI	58	57	114	1.29	7.28

Prediction of hydration sites in 16 structures (PDB IDs are indicated). Twice the number of reported experimental water molecules was predicted as hydration locations, to achieve the given average RMSD between the predicted and the actual positions of water molecules.

ISSN: 1472-6807