Binding information for 4qt0_ligand_1_1.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qt0_ligand_1_1.mol2 | 4qt0 | 1 | -6.57 | Nc1ccnc2c1cccc2 | 11 |
Structure and binding mode of 4qt0_ligand_1_1.mol2(FDBF00570)
Important binding residues for 4qt0_ligand_1_1.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qt0 | VAL53 | -1.03 | -0.34 | -1.37 | 0.04 | -1.33 |
| 4qt0 | ALA96 | -0.66 | 0.25 | -0.41 | -0.09 | -0.51 |
| 4qt0 | GLY97 | -0.59 | -1.49 | -2.08 | 1.44 | -0.65 |
| 4qt0 | ILE116 | -0.81 | 0.24 | -0.57 | -0.38 | -0.95 |
| 4qt0 | PHE119 | -0.73 | -0.35 | -1.08 | 0.50 | -0.59 |
| 4qt0 | ILE120 | -0.83 | 0.81 | -0.02 | -0.57 | -0.59 |
