Binding information for 5a4c_ligand_2_45.mol2(FDBF00296)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5a4c_ligand_2_45.mol2 | 5a4c | 1 | -6.64 | O(C)c1cc(OC)ccc1 | 10 |
Structure and binding mode of 5a4c_ligand_2_45.mol2(FDBF00296)
Important binding residues for 5a4c_ligand_2_45.mol2(FDBF00296)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5a4c | VAL492 | -0.41 | -0.01 | -0.42 | -0.08 | -0.50 |
| 5a4c | LYS514 | -1.40 | -2.64 | -4.04 | 2.30 | -1.74 |
| 5a4c | MET535 | -1.11 | -1.43 | -2.54 | 1.56 | -0.98 |
| 5a4c | ILE545 | -1.56 | -0.60 | -2.16 | 0.57 | -1.59 |
| 5a4c | VAL559 | -0.59 | 0.36 | -0.23 | -0.26 | -0.48 |
| 5a4c | VAL561 | -1.16 | -0.22 | -1.38 | -0.12 | -1.50 |
| 5a4c | ALA640 | -0.88 | -0.83 | -1.71 | 0.32 | -1.38 |
| 5a4c | PHE642 | -0.63 | -0.09 | -0.72 | 0.37 | -0.36 |
