TABLE 7.
Summary of basepair substitution scores for drug-DNA complexes
| Consistency*
|
||||||||
|---|---|---|---|---|---|---|---|---|
| NBD_ID | Substitutions† | Clustering | Local density | Global density | ||||
| 2:1 Drug-DNA complexes | ||||||||
| bdd002 | 12 | 12 (0) | 11 (0) | 12 (0) | ||||
| bdd003 | 12 | 12 (1) | 12 (0) | 12 (0) | ||||
| gdj057 | 12 | 12 (0) | 12 (0) | 12 (0) | ||||
| dd0020 | 12 | 12 (0) | 12 (0) | 12 (0) | ||||
| dd0021 | 12 | 12 (2) | 12 (2) | 12 (2) | ||||
| gdj054 | 15 | 15 (3) | 15 (4) | 15 (4) | ||||
| gdh060 (unit 1) | 18 | 18 (2) | 18 (1) | 18 (1) | ||||
| gdh060 (unit 2) | 18 | 18 (1) | 18 (2) | 18 (2) | ||||
| Totals | 111 | 111 (9) | 110 (9) | 111 (9) | ||||
| 1:1 Drug-DNA complexes | ||||||||
| A·T | A·T | A·T | A·T | A·T | A·T | A·T | A·T | |
| Basepair change | ↕ | ↕ | ↕ | ↕ | ↕ | ↕ | ↕ | ↕ |
| T·A | G·C | T·A | G·C | T·A | G·C | T·A | G·C | |
| dd0014 | 5 | 10 | 3 | 9 | 3 | 10 | 3 | 9 |
| gd1003 | 5 | 10 | 2 | 9 | 3 | 8 | 3 | 10 |
| gd1004 | 4 | 8 | 3 | 6 | 3 | 6 | 2 | 5 |
| gd1008 | 4 | 8 | 2 | 7 | 3 | 6 | 3 | 7 |
| gd1018 | 4 | 8 | 2 | 8 | 2 | 8 | 1 | 8 |
| gd1030 | 4 | 8 | 2 | 7 | 4 | 8 | 2 | 8 |
| gd1033 | 4 | 8 | 3 | 5 | 2 | 5 | 3 | 6 |
| gd1038 | 4 | 8 | 2 | 7 | 3 | 6 | 2 | 6 |
| gd1039 | 5 | 10 | 4 | 8 | 2 | 10 | 4 | 8 |
| gd1047 | 4 | 8 | 3 | 6 | 1 | 7 | 1 | 4 |
| gd1052 | 4 | 8 | 3 | 5 | 2 | 6 | 2 | 6 |
| Totals | 47 | 94 | 29 | 77 | 28 | 80 | 26 | 77 |
*
Consistency levels correspond to the number of single-base substitutions that either increase the total interaction energy, or introduce steric hindrance into the complex. The values in parentheses for the 2:1 complexes correspond to cases where the basepair change neither increases the total energy nor introduces steric hindrance but which is consistent with the limited recognition capabilities of the drug. Such cases do not exist within the 1:1 drug-DNA complexes.
†
Substitutions denote the number of single basepair substitutions considered for a particular complex.