Binding information for 3c6t_ligand_3_14.mol2(FDBF07650)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c6t_ligand_3_14.mol2 | 3c6t | 0.623188 | -7.13 | OCC(=O)Nc1ccccc1Cl | 12 |
Structure and binding mode of 3c6t_ligand_3_14.mol2(FDBF07650)
Important binding residues for 3c6t_ligand_3_14.mol2(FDBF07650)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c6t | LEU100 | -0.95 | -0.25 | -1.2 | 0.16 | -1.04 |
| 3c6t | LYS102 | -1.25 | -4.39 | -5.64 | 3.62 | -2.02 |
| 3c6t | LYS103 | -0.19 | -4.18 | -4.37 | 3.32 | -1.05 |
| 3c6t | SER105 | -0.66 | -0.13 | -0.79 | 0.16 | -0.63 |
| 3c6t | VAL106 | -2.11 | -0.18 | -2.29 | 0.18 | -2.12 |
| 3c6t | PRO225 | -0.44 | 0.07 | -0.37 | -0.07 | -0.44 |
| 3c6t | PHE227 | -0.66 | -0.20 | -0.86 | 0.28 | -0.57 |
| 3c6t | LEU234 | -0.76 | 0.49 | -0.27 | -0.28 | -0.56 |
| 3c6t | HIS235 | -0.75 | -0.49 | -1.24 | 0.82 | -0.42 |
| 3c6t | PRO236 | -2.02 | 0.49 | -1.53 | -0.04 | -1.57 |
