Binding information for 4umt_ligand_3_0.mol2(FDBF00296)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umt_ligand_3_0.mol2 | 4umt | 1 | -6.74 | O(C)c1cc(OC)ccc1 | 10 |
Structure and binding mode of 4umt_ligand_3_0.mol2(FDBF00296)
Important binding residues for 4umt_ligand_3_0.mol2(FDBF00296)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4umt | LEU61 | -1.74 | -0.32 | -2.06 | -0.13 | -2.19 |
| 4umt | LEU64 | -0.49 | 0.37 | -0.12 | -0.27 | -0.38 |
| 4umt | MET84 | -0.63 | 0.36 | -0.27 | -0.08 | -0.34 |
| 4umt | LEU86 | -0.44 | -0.01 | -0.45 | -0.01 | -0.46 |
| 4umt | LEU148 | -0.90 | -0.21 | -1.11 | 0.25 | -0.86 |
| 4umt | ILE149 | -1.36 | -1.08 | -2.44 | 0.24 | -2.20 |
| 4umt | ASP150 | -1.93 | 0.44 | -1.49 | 0.06 | -1.42 |
| 4umt | PHE151 | -1.31 | -0.01 | -1.32 | 0.60 | -0.72 |
