Table 4.
Ligand–protein contacts during simulation from ATP, RTP and the four ZINC compound systems.
| Residue | ATP | RTP | ZINC002146610 | ZINC069492350 | ZINC097971592 | ZINC408592119 |
|---|---|---|---|---|---|---|
| Y456 | − | − | − | − | + | − |
| K545 | + | − | − | + | − | − |
| A547 | + | − | − | − | − | − |
| S549 | + | − | − | − | + | − |
| A550 | − | − | − | − | + | + |
| K551 | + | + | − | − | + | + |
| R553 | − | + | + | + | + | + |
| R555 | + | + | + | + | + | + |
| T556 | − | − | − | − | + | − |
| V557 | − | − | + | + | − | − |
| A558 | − | − | − | − | + | − |
| D618 | − | − | + | − | − | + |
| Y619 | − | − | + | − | − | + |
| K621 | + | + | + | − | − | + |
| D623 | − | + | + | + | − | + |
| R624 | − | − | + | − | + | − |
| C662 | − | − | + | − | − | − |
| S682 | − | − | − | − | + | + |
| T687 | − | − | − | + | + | − |
| A688 | − | − | + | − | − | + |
| N691 | + | + | + | + | + | − |
| D760 | − | + | + | − | − | + |
| D761 | + | − | − | − | − | − |
| K798 | + | + | − | − | + | + |
| E811 | + | − | − | − | − | − |
| R836 | + | − | − | − | − | − |
Ligand–protein contacts may consist of hydrogen bonding, lipophilic, hydrophobic and electrostatic interactions. Contacts shown are present in at least 30% of trajectory time.
Bold are residues that interacted with at least 3 of the six tested ligands.