Binding information for 4im0_ligand_5_447.mol2(FDBF03488)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4im0_ligand_5_447.mol2 | 4im0 | 0.909091 | -7.67 | Cc1cc(Nc2nc(ccn2)NC)ccc1 | 16 |
Structure and binding mode of 4im0_ligand_5_447.mol2(FDBF03488)
Important binding residues for 4im0_ligand_5_447.mol2(FDBF03488)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4im0 | LEU15 | -3.03 | -1.12 | -4.15 | 1.00 | -3.14 |
| 4im0 | VAL23 | -0.90 | -0.02 | -0.92 | -0.34 | -1.26 |
| 4im0 | ALA36 | -0.63 | -0.20 | -0.83 | 0.12 | -0.72 |
| 4im0 | PHE88 | -1.96 | -1.72 | -3.68 | 0.96 | -2.72 |
| 4im0 | CYS89 | 0.03 | -5.15 | -5.12 | 2.30 | -2.82 |
| 4im0 | CYS91 | -0.65 | -0.24 | -0.89 | 0.28 | -0.62 |
| 4im0 | GLY92 | -1.21 | -0.62 | -1.83 | 0.37 | -1.46 |
| 4im0 | MET142 | -1.45 | -0.88 | -2.33 | 0.61 | -1.72 |
