Table 1.
Hydrogen bonds analysis for the BRD4 BrD1|2/Olinone complexes
| Complex | Acceptor | Donor | % Occupied | Distance (Å) | Angle (°) |
|---|---|---|---|---|---|
|
BRD4
BrD1/Olinone X-ray crystal 100-200 ns |
MS3@OA* | Cys136@SH | 28.10 | 3.29±0.13 | 25.58±12.63 |
| MS3@OA | Asn140@ND2 | 91.80 | 2.98±0.18 | 34.71±10.95 | |
| Asp144@OD1 | MS3@NR† | 16.40 | 3.14±0.21 | 36.36±12.96 | |
| Asp144@OD2 | MS3@NR | 15.80 | 3.15±0.21 | 34.98±13.87 | |
| MS3@OR† | Asp145@N | 30.10 | 3.06±0.19 | 41.03±12.02 | |
| MS3@OR | Ile146@N | 37.20 | 3.19±0.18 | 29.83±12.67 | |
|
BRD4
BrD2/Olinone Model 200-400ns |
MS3@OA | Cys429@SH | 36.47 | 3.28±0.13 | 25.45±12.00 |
| MS3@OA | Asn433@ND2 | 93.80 | 2.98±0.17 | 34.35±11.12 | |
| MS3@OR | Glu438@N | 18.63 | 3.02±0.19 | 43.03±11.01 | |
| MS3@OR | Val439@N | 17.87 | 3.14±0.20 | 26.71±13.00 | |
*
OA represents the carbonyl oxygen of the acetyl group of Olinone.
†
OR and NR represent the carbonyl oxygen and nitrogen of the amide group of the piperidone ring of Olinone, respectively. Hydrogen bonds were determined via the distance between the heavy atoms using a cutoff of 3.5 Å and the angle between the acceptor and donor atoms using a cutoff of 120°.