Skip to main content
. Author manuscript; available in PMC: 2019 Apr 1.
Published in final edited form as: J Chem Inf Model. 2018 Aug 22;58(9):1889–1901. doi: 10.1021/acs.jcim.8b00120

Table 3.

Impact of Desolvation Free Energy on Per-Residue MM-PB/GBSA Valuesa

GBHCT (igb = 1)  GB1OBC(igb = 2)  GB2OBC(igb = 5) GBn1 (igb = 7)  GBn2 (igb = 8)  PBSA
 Residues Forming Hydrogen Bonds with the Ligand
 A218 −3.30  −2.63  −2.45 −1.34  −2.97  −2.98
 D89 −1.54  −5.25  −6.77 −7.72  3.93b  8.45
 G107 −1.30  −0.75  −0.71 −0.28  −1.32  −1.73
 N133 −1.81  −0.95  −0.91 −0.06  −0.55  −2.15
 Q219 −2.92  −2.23  −2.25 −1.57  −2.26  −2.04
 Residues Involved in Other Interactions with the Ligand
 A88 −0.88  −0.64  −0.54 −0.49  −1.13  −1.41
 A222 −0.42  −0.45  −0.46 −0.66  −0.41  −0.32
 F131 −2.07  −2.36  −2.53 −2.52  −2.22  −0.54
 G217 −1.32  −0.32  −0.17 0.67  −0.49  −1.49
 P134 −0.15  −0.19  −0.21 −0.13  −0.17  −0.14
 W135 −0.03  −0.13  −0.24 −0.44  −0.09  −0.37
 Y106 −2.51  −1.70  −1.68 −1.78  −2.22  −2.86
 Y108 0.02  −0.08  −0.12 −0.19  −0.13  −0.17
a

Energies in kcal/mol.

b

Numbers in bold represent residues with structurally inconsistent values.