Research Article
Potential Mitochondrial Isocitrate Dehydrogenase R140Q Mutant Inhibitor from Traditional Chinese Medicine against Cancers
Table 1
H-bond occupancy for key residues of IDH2 R140Q mutant protein with AGI-6780 and top TCM compounds overall 5000 ps of molecular dynamics simulation.
| | Name | H-bond interaction | Occupancy |
| | AGI-6780 | A:Gln316:OE1/H37 | 100% | | A:Gln316:OE1/H38 | 100% | | B:Gln316:HE22/O13 | 100% | | B:Gln316:OE1/H40 | 100% |
| | Precatorine | A:Gln316:HE22/O20 | 67% | | A:Gln316:OE1/H29 | 14% | | B:Gln316:HE22/O9 | 4% | | B:Gln316:HE22/O16 | 12% | | B:Gln316:OE1/H28 | 4% |
| | Abrine | B:Gln316:HE22/N7 | 22% | | B:Gln316:OE1/H30 | 95% | | B:Gln316:O/H30 | 2% |
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H-bond occupancy cutoff: 0.3 nm.
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