Binding information for 2x24_ligand_1_5.mol2(FDBF01186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x24_ligand_1_5.mol2 | 2x24 | 1 | -6.82 | NC(=O)c1ccnc2ccccc12 | 13 |
Structure and binding mode of 2x24_ligand_1_5.mol2(FDBF01186)
Important binding residues for 2x24_ligand_1_5.mol2(FDBF01186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x24 | LEU554 | -1.29 | -1.87 | -3.16 | 0.95 | -2.20 |
| 2x24 | GLU555 | -0.74 | -2.71 | -3.45 | 3.09 | -0.36 |
| 2x24 | GLU557 | -1.51 | 0.64 | -0.87 | -0.11 | -0.97 |
| 2x24 | GLY558 | -1.49 | -1.00 | -2.49 | 1.10 | -1.40 |
| 2x24 | ALA289 | -1.12 | 0.03 | -1.09 | -0.02 | -1.12 |
| 2x24 | LYS292 | -0.93 | 0.36 | -0.57 | -0.19 | -0.76 |
| 2x24 | VAL293 | -0.80 | 0.02 | -0.78 | -0.10 | -0.89 |
