Binding information for 3c6u_ligand_1_1.mol2(FDBF01437)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c6u_ligand_1_1.mol2 | 3c6u | 1 | -6.85 | c1c(ccc(c1)O)Cl | 8 |
Structure and binding mode of 3c6u_ligand_1_1.mol2(FDBF01437)
Important binding residues for 3c6u_ligand_1_1.mol2(FDBF01437)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c6u | LEU100 | -0.62 | -0.35 | -0.97 | -0.25 | -1.22 |
| 3c6u | LYS103 | -0.81 | 1.56 | 0.75 | -1.33 | -0.57 |
| 3c6u | VAL106 | -1.36 | -0.23 | -1.59 | -0.12 | -1.71 |
| 3c6u | TYR181 | -1.16 | 0.07 | -1.09 | 0.37 | -0.72 |
| 3c6u | TYR188 | -0.78 | 0.11 | -0.67 | -0.06 | -0.74 |
| 3c6u | VAL189 | -0.54 | 0.01 | -0.53 | -0.04 | -0.57 |
| 3c6u | GLY190 | -0.50 | 0.15 | -0.35 | -0.01 | -0.37 |
| 3c6u | LEU234 | -0.28 | -0.04 | -0.32 | -0.06 | -0.39 |
