Binding information for 3mw1_ligand_1_2.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mw1_ligand_1_2.mol2 | 3mw1 | 0.521368 | -8.03 | c1c2c(ncc1)c([n+](cc2)O)c1c(cccc1Cl)Cl | 19 |
Structure and binding mode of 3mw1_ligand_1_2.mol2(FDBF03733)
Important binding residues for 3mw1_ligand_1_2.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mw1 | VAL30 | -0.79 | 0.45 | -0.34 | -0.49 | -0.83 |
| 3mw1 | VAL38 | -1.09 | 0.92 | -0.17 | -0.94 | -1.11 |
| 3mw1 | ALA51 | -0.97 | 0.76 | -0.21 | -0.67 | -0.88 |
| 3mw1 | HIS107 | 0.28 | -6.08 | -5.8 | 5.41 | -0.38 |
| 3mw1 | LEU108 | -1.38 | 1.19 | -0.19 | -0.64 | -0.83 |
| 3mw1 | ALA111 | -1.40 | -1.11 | -2.51 | 1.70 | -0.81 |
| 3mw1 | ASP112 | -0.84 | -20.46 | -21.3 | 20.29 | -1.00 |
| 3mw1 | ALA157 | -0.62 | 1.52 | 0.9 | -1.35 | -0.45 |
| 3mw1 | LEU167 | -1.67 | 1.42 | -0.25 | -1.43 | -1.69 |
