Binding information for 4im0_ligand_4_299.mol2(FDBF03488)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4im0_ligand_4_299.mol2 | 4im0 | 0.887097 | -7.55 | c1(nc(ncc1)Nc1ccccc1)NC | 15 |
Structure and binding mode of 4im0_ligand_4_299.mol2(FDBF03488)
Important binding residues for 4im0_ligand_4_299.mol2(FDBF03488)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4im0 | LEU15 | -2.96 | -1.09 | -4.05 | 0.94 | -3.11 |
| 4im0 | VAL23 | -0.90 | -0.01 | -0.91 | -0.35 | -1.26 |
| 4im0 | ALA36 | -0.63 | -0.21 | -0.84 | 0.12 | -0.72 |
| 4im0 | PHE88 | -1.91 | -1.70 | -3.61 | 0.95 | -2.66 |
| 4im0 | CYS89 | 0.08 | -5.36 | -5.28 | 2.38 | -2.91 |
| 4im0 | PRO90 | -0.67 | -0.24 | -0.91 | 0.50 | -0.41 |
| 4im0 | CYS91 | -0.44 | -0.17 | -0.61 | 0.12 | -0.49 |
| 4im0 | GLY92 | -1.04 | -0.66 | -1.7 | 0.36 | -1.34 |
| 4im0 | MET142 | -1.44 | -0.88 | -2.32 | 0.60 | -1.72 |
