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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% | |
H-bond occupancy cutoff: 0.3 nm.
