T. brucei TR · T20
T. brucei
PDB 9IFH
Protein: Trypanothione reductase
Binding site: Z-site (fragment hotspot)
| # | Compound | Alt poses | Score ▲ | Final rank | Inter norm | H-bonds | Contacts | Assessment ↕ | GDS |
|---|---|---|---|---|---|---|---|---|---|
| 1 |
Z56174682
T20
|
0 | -18.512 | 4.2078 | -0.9042 | 6 | 7 | Weak | — |
| 2 |
NMT-TY0562
T20
|
0 | -19.727 | 1.8318 | -0.9487 | 6 | 10 | Weak | — |
| 3 |
Z18651473
T20
|
0 | -16.943 | 3.1063 | -0.6127 | 6 | 9 | Weak |
SAFE
GDS₃ 0.435
P=76% |
| 4 |
MK29
T20
|
0 | -17.732 | 3.2733 | -0.7928 | 6 | 10 | Weak | — |
| 5 |
Z19459210
T20
|
0 | -14.838 | 3.1112 | -0.6676 | 8 | 10 | Reject | — |
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