Binding information for 4fak_ligand_4_10.mol2(FDBF00058)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fak_ligand_4_10.mol2 | 4fak | 1 | -6.53 | C([S@](C)C[C@H]1OC[C@@H]([C@@H]1O)O)C | 12 |
Structure and binding mode of 4fak_ligand_4_10.mol2(FDBF00058)
Important binding residues for 4fak_ligand_4_10.mol2(FDBF00058)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fak | THR75 | -0.08 | 0.77 | 0.69 | -1.09 | -0.40 |
| 4fak | ILE78 | -0.84 | 1.62 | 0.78 | -1.65 | -0.87 |
| 4fak | ILE107 | -1.52 | 2.15 | 0.63 | -1.81 | -1.18 |
| 4fak | GLY108 | -1.16 | -2.16 | -3.32 | 2.15 | -1.17 |
| 4fak | ASN111 | -0.62 | 0.69 | 0.07 | -0.37 | -0.31 |
| 4fak | GLY112 | -0.32 | 1.12 | 0.8 | -1.72 | -0.92 |
| 4fak | LEU113 | -0.67 | -0.15 | -0.82 | 0.24 | -0.57 |
| 4fak | THR131 | -0.80 | 2.78 | 1.98 | -2.41 | -0.44 |
| 4fak | HIS134 | -1.02 | -1.04 | -2.06 | 1.05 | -1.00 |
| 4fak | MET137 | -0.68 | 0.11 | -0.57 | -0.24 | -0.81 |
