Binding information for 4trw_ligand_4_3555.mol2(FDBF00336)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4trw_ligand_4_3555.mol2 | 4trw | 1 | -5.90 | C(O)CNC(=O)CC | 8 |
Structure and binding mode of 4trw_ligand_4_3555.mol2(FDBF00336)
Important binding residues for 4trw_ligand_4_3555.mol2(FDBF00336)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4trw | GLY95 | -0.50 | 1.26 | 0.76 | -1.42 | -0.66 |
| 4trw | SER96 | -0.38 | 0.19 | -0.19 | -0.21 | -0.40 |
| 4trw | TYR132 | -1.36 | -2.06 | -3.42 | 1.59 | -1.83 |
| 4trw | THR133 | -0.75 | -3.14 | -3.89 | 2.98 | -0.92 |
| 4trw | GLN134 | -0.57 | -0.23 | -0.8 | 0.26 | -0.55 |
| 4trw | GLY291 | -0.78 | -2.08 | -2.86 | 1.81 | -1.06 |
| 4trw | THR292 | -1.44 | -0.19 | -1.63 | 0.94 | -0.69 |
