Research Article
In Silico Investigation of Potential mTOR Inhibitors from Traditional Chinese Medicine for Treatment of Leigh Syndrome
Table 2
H-bond occupancy for key residues of mTOR protein with Torin2 and top TCM compounds over 5000 ps of molecular dynamics simulation.
| | Name | H-bond interaction | Occupancy |
| | Torin2 | Lys2187:HZ3 | /N31 | 2% | | Lys2187:HZ3 | /N32 | 35% | | Glu2190:OE1 | /H48 | 35% | | Glu2190:OE2 | /H48 | 4% | | Val2240:HN | /N18 | 100% | | Thr2245:HG1 | /O1 | 7% | | Asp2357:OD1 | /H48 | 27% | | Asp2357:OD2 | /H48 | 4% |
| | Picrasidine M | Ser2165:HG1 | /O36 | 2% | | Lys2187:HZ3 | /O36 | 4% | | Trp2239:HE1 | /O17 | 6% | | Val2240:HN | /O17 | 29% | | Val2240:HN | /O18 | 30% | | Thr2245:HG1 | /O34 | 1% | | His2340:HE2 | /O36 | 2% | | Ser2342:HG1 | /O34 | 2% | | Asn2343:HD22 | /N26 | 16% | | Asn2343:HD22 | /O36 | 2% |
| | Acerosin | Asp2195:OD2 | /H42 | 38% | | Tyr2225:HH | /O26 | 96% | | Trp2239:HE1 | /O13 | 4% | | Trp2239:NE1 | /H28 | 3% | | Val2240:HN | /O12 | 10% | | Val2240:HN | /O18 | 96% | | Asp2357:HN | /O26 | 86% |
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H-bond occupancy cutoff: 0.3 nm.
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