Research Article
Potential Protein Phosphatase 2A Agents from Traditional Chinese Medicine against Cancer
Table 1
H-bond occupancy for key residues of PP2A protein with trichosanatine and squamosamide overall 5000 ps of molecular dynamics simulation.
| | Name | H-bond interaction | Occupancy |
| | Trichosanatine | Arg89 : HH22 | /O23 | 2% | | His118 : HD1 | /O8 | 2% | | His118 : NE2 | /H51 | 92% | | Tyr127 : HH | /O8 | 26% | | Arg214 : HE | /O20 | 11% | | Arg214 : HH22 | /N25 | 1% |
| | Squamosamide | His191 : O | /H58 | 1% | | Arg214 : HE | /O16 | 100% | | Leu243 : HN | /O30 | 98% | | Leu243 : HN | /O31 | 98% |
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H-bond occupancy cutoff: 0.3 nm.
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