Binding information for 4fak_ligand_3_16.mol2(FDBF00056)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fak_ligand_3_16.mol2 | 4fak | 1 | -6.31 | C[S](C)C[C@H]1OC[C@@H]([C@@H]1O)O | 11 |
Structure and binding mode of 4fak_ligand_3_16.mol2(FDBF00056)
Important binding residues for 4fak_ligand_3_16.mol2(FDBF00056)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fak | THR75 | -0.08 | 0.78 | 0.7 | -1.10 | -0.40 |
| 4fak | ILE78 | -0.68 | 1.63 | 0.95 | -1.66 | -0.70 |
| 4fak | ILE107 | -1.52 | 2.18 | 0.66 | -1.86 | -1.19 |
| 4fak | GLY108 | -1.15 | -2.22 | -3.37 | 2.17 | -1.20 |
| 4fak | GLY112 | -0.24 | 1.16 | 0.92 | -1.79 | -0.87 |
| 4fak | LEU113 | -0.65 | -0.13 | -0.78 | 0.23 | -0.56 |
| 4fak | THR131 | -0.63 | 2.81 | 2.18 | -2.52 | -0.34 |
| 4fak | HIS134 | -1.00 | -1.05 | -2.05 | 1.06 | -0.99 |
| 4fak | MET137 | -0.68 | 0.10 | -0.58 | -0.23 | -0.81 |
