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Conformations of the hydroxymethyl groups of Sopns
| Ligand | Unit | In the co-crystal | MD simulation gg:tg:gt (complex/free) |
|---|---|---|---|
| Sop3 | A | gg | 97:0:3/24:1:75 |
| B | gg | 100:0:0/25:1:74 | |
| C | gt | 10:1:89/36:1:63 | |
| Sop4 | A | gg | 97:0:3/28:1:71 |
| B | gg | 100:0:0/23:2:75 | |
| C | gt | 27:0:73/32:2:66 | |
| D | gg | 22:1:77/33:1:66 | |
| Sop5 | A | gg | 95:0:5/14:1:85 |
| B | gg | 100:0:0/23:1:76 | |
| C | gt | 62:0:38/20:1:79 | |
| D | gt | 33:3:64/29:2:69 | |
| E | gt-tg | 8:2:90/28:1:71 |
