Binding information for 5c42_ligand_3_13.mol2(FDBF01159)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5c42_ligand_3_13.mol2 | 5c42 | 0.75 | -6.90 | C(C)Oc1ccccc1 | 9 |
Structure and binding mode of 5c42_ligand_3_13.mol2(FDBF01159)
Important binding residues for 5c42_ligand_3_13.mol2(FDBF01159)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5c42 | LYS103 | -0.60 | -0.57 | -1.17 | 0.55 | -0.63 |
| 5c42 | VAL106 | -1.30 | -0.28 | -1.58 | -0.09 | -1.67 |
| 5c42 | TYR181 | -1.33 | 0.38 | -0.95 | 0.20 | -0.74 |
| 5c42 | TYR188 | -0.65 | -0.22 | -0.87 | 0.37 | -0.50 |
| 5c42 | VAL189 | -0.78 | 0.21 | -0.57 | -0.18 | -0.75 |
| 5c42 | GLY190 | -0.83 | -0.21 | -1.04 | 0.09 | -0.94 |
| 5c42 | TYR318 | -0.70 | 0.50 | -0.2 | -0.29 | -0.49 |
