Table 3. Calculated HINT characteristics of the water molecules in the binding site water array [42].
Monomer Name | TOTAL for water* | Probability† | Weighting† | Relevance Prediction‡ | ||||
Rank | Score | Relevance | Rank | Score | Rank | Score | ||
HOH1 | 1.863 | 44.1 | 0.357 | 0.504 | 0.297 | −0.064 | −0.658 | non-conserved |
HOH2 | 2.058 | 57.0 | 0.390 | 0.551 | 0.320 | 0.103 | −0.658 | non-conserved |
HOH3 | 0.902 | −74.2 | 0.174 | 0.244 | 0.072 | −1.000 | −0.658 | non-conserved |
HOH4 | 0.000 | −79.5 | −0.040 | −0.040 | 0.061 | −21.136 | −0.658 | non-conserved |
Mean | 1.206 | −13.2 | 0.221 |
Total Rank, HINT score and Relevance for water with respect to the protein.
The Probabilities and Weightings are components of the empirical Bayesian-like Relevance equation – see reference 40.
The Relevance model is built on the premise [41] that Relevance ≥0.50 represents the characteristics of a highly conserved water.