Binding information for 3mzc_ligand_2_2.mol2(FDBF02500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mzc_ligand_2_2.mol2 | 3mzc | 0.597561 | -7.01 | c1ccc(cc1)NC(=O)NC1CCCC1 | 15 |
Structure and binding mode of 3mzc_ligand_2_2.mol2(FDBF02500)
Important binding residues for 3mzc_ligand_2_2.mol2(FDBF02500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mzc | HIS119 | -0.14 | 0.06 | -0.08 | -0.58 | -0.66 |
| 3mzc | VAL121 | -0.50 | -0.09 | -0.59 | -0.01 | -0.61 |
| 3mzc | VAL135 | -0.74 | -1.36 | -2.1 | 1.78 | -0.32 |
| 3mzc | LEU198 | -2.13 | -0.23 | -2.36 | 0.11 | -2.25 |
| 3mzc | THR199 | -0.51 | 0.02 | -0.49 | 0.09 | -0.40 |
| 3mzc | PRO202 | -1.09 | 0.12 | -0.97 | -0.14 | -1.11 |
| 3mzc | LEU204 | -0.42 | 0.48 | 0.06 | -0.38 | -0.31 |
