Table 3 The ligand counterparts of the identified active sites
Active site | Ligand | Formula | #atom | MW | Dist. | Charge | #HD | #HA | #rotatable | TPSA |
|---|---|---|---|---|---|---|---|---|---|---|
The ten most flexible active sites | ||||||||||
1powA | FAD1 | C27H34N9O15P2+ | 53 | 786.6 | 3.1 | 1 | 10 | 20 | 13 | 357.0 |
1n2cB | CLF2 | Fe8H7S7-7 | 15 | 678.3 | 2.4 | -7 | 0 | 7 | 0 | 0.0 |
4mdhA | NAD3 | C21H28N7O14P2+ | 44 | 664.1 | 4.3 | 1 | 8 | 18 | 11 | 318.0 |
1arzA | NAD | C21H28N7O14P2+ | 44 | 664.1 | 3.4 | 1 | 8 | 18 | 11 | 318.0 |
1dhfA | NDP4 | C21H29N7O17P3+ | 48 | 744.4 | 3.7 | 1 | 9 | 21 | 13 | 365.0 |
1getA | FAD | C27H34N9O15P2+ | 53 | 786.6 | 2.8 | 1 | 10 | 20 | 13 | 357.0 |
1emdA | NAD | C21H28N7O14P2+ | 44 | 664.1 | 3.4 | 1 | 8 | 18 | 11 | 318.0 |
1d4cA | FAD | C27H34N9O15P2+ | 53 | 786.6 | 3.4 | 1 | 10 | 20 | 13 | 357.0 |
1a05A5 | – | – | – | – | – | – | – | – | – | – |
1n2cE | ADP6 | C10H15N5O10P2 | 27 | 427.2 | 3.5 | 0 | 6 | 14 | 6 | 233.0 |
The ten most rigid active sites | ||||||||||
1dveA | HEM7 | C34H32FeN4O4 | 43 | 616.5 | 2.1 | 0 | 2 | 8 | 8 | 101.0 |
3nosA | HEM | C34H32FeN4O4 | 43 | 620.5 | 2.3 | 0 | 2 | 8 | 8 | 101.0 |
1dj1A | HEM | C34H32FeN4O4 | 43 | 620.5 | 3.4 | 0 | 2 | 8 | 8 | 101.0 |
1idtA | FMN8 | C17H22N4O9P+ | 31 | 457.4 | 2.7 | 1 | 7 | 10 | 7 | 202.0 |
7atjA | HEM | C34H32FeN4O4 | 43 | 616.5 | 3.4 | 0 | 2 | 8 | 8 | 101.0 |
1n2cA | HCA9 | C7H10O7 | 14 | 206.2 | 3.4 | 0 | 4 | 7 | 6 | 132.0 |
1fcbA | FMN | C17H22N4O9P+ | 31 | 457.4 | 3.2 | 1 | 7 | 10 | 7 | 202.0 |
1dodA | PHB10 | C7H6O3 | 10 | 138.1 | 2.8 | 0 | 2 | 3 | 1 | 57.5 |
2cpoA | HEM | C34H32FeN4O4 | 43 | 620.5 | 2.8 | 0 | 2 | 8 | 8 | 101.0 |
1aopA | SRM11 | C42H46FeN4O16 | 63 | 918.7 | 2.5 | 0 | 8 | 20 | 20 | 302.0 |