Binding information for 4u43_ligand_1_1.mol2(FDBF01635)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u43_ligand_1_1.mol2 | 4u43 | 1 | -6.03 | Nc1cnccc1 | 7 |
Structure and binding mode of 4u43_ligand_1_1.mol2(FDBF01635)
Important binding residues for 4u43_ligand_1_1.mol2(FDBF01635)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u43 | ASN33 | -0.40 | -0.23 | -0.63 | 0.18 | -0.45 |
| 4u43 | GLY34 | -0.56 | -0.33 | -0.89 | 0.44 | -0.44 |
| 4u43 | VAL39 | -0.40 | -0.26 | -0.66 | -0.07 | -0.73 |
| 4u43 | LYS54 | -0.79 | -1.23 | -2.02 | 1.54 | -0.47 |
| 4u43 | LEU160 | -0.47 | 0.12 | -0.35 | -0.19 | -0.53 |
| 4u43 | VAL170 | -1.37 | -0.05 | -1.42 | -0.10 | -1.52 |
