Table 3 Overview of protein pocket characteristics of Ebselen and MPO: Vina score, pocket volume and 3D coordinates, Docking region dimensions.
CurPocket ID | Vina score | Cavity volume (ų) | Cavity center (x, y, z) | Docking size (x, y, z) |
|---|---|---|---|---|
C2 | −7.6 | 895 | −4,37,23 | 19,19,19 |
C1 | −7.2 | 1170 | −30,11,18 | 25,25,35 |
C4 | −7.0 | 746 | 23,38,27 | 19,19,19 |
C5 | −6.3 | 688 | 42,11,24 | 19,19,19 |
C3 | −5.7 | 832 | 6,27,9 | 19,27,19 |