Table 3 300-500ns hydrogen bond analysis for gsh_a, gsh_b, gsh_c and gsh_d.
From: Theoretical studies of arbutin, glutathione, and sea cucumber extracts as inhibitors of tyrosinase
Conformations | Acceptor | DonorH | Frac |
|---|---|---|---|
GSH_a | N259@OD1 | GSH@H4 | 1 |
N259@OD1 | GSH@H8 | 0.97 | |
E255@OE1 | GSH@H3 | 0.95 | |
E255@OE2 | GSH@H3 | 0.93 | |
GSH@O2 | N259@HD21 | 0.79 | |
GSH@O2 | N259@HE2 | 0.25 | |
GSH@O1 | N259@HD21 | 0.20 | |
GSH@O1 | N259@HE2 | 0.17 | |
GSH_b | N259@OD1 | GSH@H2 | 0.66 |
E255@OE1 | GSH@H4 | 0.65 | |
E255@OE2 | GSH@H4 | 0.63 | |
N259@OD1 | GSH@H3 | 0.27 | |
E255@OE1 | GSH@H2 | 0.27 | |
E255@OE2 | GSH@H2 | 0.13 | |
N259@ND2 | GSH@H2 | 0.13 | |
GSH@O1 | N259@HD21 | 0.58 | |
GSH@O1 | H243@HE2 | 0.57 | |
GSH@O2 | H243@HE2 | 0.43 | |
GSH@O2 | N259@HD21 | 0.33 | |
GSH@N | N259@HD21 | 0.14 | |
GSH_c | E184@OE1 | GSH@H1 | 0.4 |
E184@OE1 | GSH@H2 | 0.295 | |
E184@OE2 | GSH@H1 | 0.275 | |
E184@OE1 | GSH@H3 | 0.25 | |
E184@OE2 | GSH@H3 | 0.23 | |
E184@OE2 | GSH@H2 | 0.21 | |
E184@OE1 | GSH@H4 | 0.195 | |
E184@OE2 | GSH@H4 | 0.195 | |
D180@OD1 | GSH@H4 | 0.13 | |
GSH@O4 | S361@HG | 0.985 | |
GSH@O | Q359@H | 0.36 | |
GSH@O5 | S361@HG | 0.21 | |
GSH_d | R177@O | GSH@H3 | 0.345 |
I179@O | GSH@H4 | 0.335 | |
R177@O | GSH@H2 | 0.295 | |
I179@O | GSH@H3 | 0.29 | |
R177@O | GSH@H4 | 0.285 | |
I179@O | GSH@H2 | 0.285 | |
D167@OD1 | GSH@H4 | 0.245 | |
D167@OD1 | GSH@H2 | 0.24 | |
D167@OD1 | GSH@H3 | 0.19 | |
S165@O | GSH@H3 | 0.13 | |
S165@O | GSH@H2 | 0.125 | |
GSH@O | Q357@HE21 | 0.695 | |
GSH@O3 | I179@H | 0.52 | |
GSH@O2 | I179@H | 0.315 | |
GSH@O4 | K315@HZ2 | 0.19 | |
GSH@O4 | K315@HZ1 | 0.175 | |
GSH@O5 | K315@HZ2 | 0.16 | |
GSH@O5 | K315@HZ1 | 0.14 | |
GSH@O4 | K315@HZ3 | 0.13 |
