Conformational parameters of the TGGCCADNA stretch in the (chromomycin A3)2·d(TTGGCCAA)2 and (trabectedin)2-d(GTATGGCCATAC)2 complexes, in comparison with regular A-DNA and B-DNA For (Chromomycin A3)2·d(TTGGCCAA)2, measured and averaged for the TGGCCA sequence in the two X-ray crystal structures present in PDB entry 1VAQ. For (trabectedin)2-d(GTATGGCCATAC)2, the energy-minimized average structure for TGGCCA was obtained from the last 4 ns of the MD simulations. Mean values for A- and B-DNA from X-ray crystal structures (Ng et al., 2000).
| A-DNA | ChromA3-DNA | Trabectedin-DNA | B-DNA | |
|---|---|---|---|---|
| Twist, ° | 30.4 | 30.9 | 32.8 | 35.6 |
| Roll, ° | 10.0 | 5.9 | 6.1 | 1.6 |
| X displacement, Å | –4.5 | –2.2 | –1.5 | –0.1 |
| Slide, Å | –1.7 | –1.5 | –0.5 | 0.4 |
| Minor groove width, Å | 10.0 | 9.5 | 9.0 | 6.2 |