Table 4.
Occupancy of H-bond between aknadicine, 16beta-hydroxy-19s-vindolinine N-oxide, and SB-590885 with BRAF(V600E) protein
| Aknadicine
|
16beta-hydroxy-19s-vindolinine N-oxide
|
SB-590885
|
|||
|---|---|---|---|---|---|
| H-bond interaction | Occupancy | H-bond interaction | Occupancy | H-bond interaction | Occupancy |
| HD22:ASN580/O15 | 1.50% | HE2:HIS539/N13 | 32.90% | HN:GLU586/N21 | 45.10% |
| HD22:ASN580/O19 | 4.80% | HE2:HIS539/O29 | 1.60% | HE2:HIS585/N21 | 4.20% |
| HE2:HIS539/O15 | 0.50% | HG1:SER535/N13 | 3.70% | HE2:HIS539/N21 | 2.00% |
| HG1:SER536/O15 | 32.20% | HG1:SER535/O29 | 3.60% | HE2:HIS539/O8 | 27.90% |
| HG1:SER536/O19 | 22.40% | HN:GLY534/O30 | 0.80% | HE2:HIS539/N9 | 29.90% |
| HN:SER536/O15 | 6.30% | HN:SER465/O25 | 0.60% | HN:SER536/O30 | 1.70% |
| HG1:SER535/O15 | 43.90% | HH22:ARG462/O25 | 0.10% | HE1:TRP531/O8 | 1.50% |
| HG1:SER535/O16 | 9.20% | HE22:GLN461/O25 | 2.40% | HE1:TRP531/N9 | 0.90% |
| HG1:SER535/O17 | 4.50% | HE22:GLN461/O30 | 0.50% | HE1:TRP531/O30 | 0.80% |
| HG1:SER535/O19 | 39.00% | OE1:GLN461/H52 | 0.50% | HZ3:LYS473/O8 | 5.30% |
| HE1:TRP531/O15 | 0.10% | OE1:GLU533/H52 | 5.30% | HZ3:LYS473/N9 | 2.00% |
| HE22:GLN461/O15 | 1.20% | OE2:GLU533/H52 | 7.40% | HZ3:LYS473/N32 | 1.80% |
| HE22:GLN461/O19 | 1.10% | O:ILE463/H51 | 3.80% | HN:SER465/O30 | 1.40% |
| O:ILE463/H49 | 22.10% | ND1:HIS539/H51 | 18.80% | HN:SER465/N32 | 1.20% |
| O:SER465/H49 | 2.70% | OE1:GLN461/H22 | 0.50% | HE22:GLN461/N9 | 6.70% |
| OG:SER535/H49 | 5.70% | O:ARG462/H22 | 2.40% | HE22:GLN461/N32 | 0.40% |
| O:CYS532/H34 | 2.50% | O:ILE463/H22 | 14.80% | O:GLU533/H62 | 53.40% |
| O:GLY534/H62 | 6.70% | ||||
| OG:SER535/H62 | 25.40% | ||||
| O:GLY534/H61 | 8.80% | ||||
| OE1:GLN461/H60 | 6.50% | ||||
| O:ARG462/H60 | 0.40% | ||||
| OE2:GLU533/H60 | 0.60% | ||||