Binding information for 4u45_ligand_1_0.mol2(FDBF00372)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u45_ligand_1_0.mol2 | 4u45 | 1 | -6.02 | c1cc(ccn1)N | 7 |
Structure and binding mode of 4u45_ligand_1_0.mol2(FDBF00372)
Important binding residues for 4u45_ligand_1_0.mol2(FDBF00372)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u45 | VAL39 | -0.45 | -0.03 | -0.48 | -0.19 | -0.66 |
| 4u45 | LYS54 | -1.09 | -4.85 | -5.94 | 3.55 | -2.39 |
| 4u45 | MET105 | -0.44 | 0.10 | -0.34 | -0.12 | -0.47 |
| 4u45 | LEU160 | -0.37 | 0.15 | -0.22 | -0.12 | -0.34 |
| 4u45 | VAL170 | -1.48 | -0.62 | -2.1 | 0.09 | -2.01 |
