Binding information for 3hll_ligand_2_0.mol2(FDBF00262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hll_ligand_2_0.mol2 | 3hll | 0.815789 | -6.63 | C(c1c(cc(cc1)F)F)O | 10 |
Structure and binding mode of 3hll_ligand_2_0.mol2(FDBF00262)
Important binding residues for 3hll_ligand_2_0.mol2(FDBF00262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hll | VAL38 | -0.73 | -0.06 | -0.79 | -0.09 | -0.88 |
| 3hll | ALA51 | -0.88 | -0.38 | -1.26 | 0.19 | -1.08 |
| 3hll | VAL52 | -0.49 | 0.07 | -0.42 | 0.03 | -0.39 |
| 3hll | LYS53 | -1.32 | 0.59 | -0.73 | -0.28 | -1.02 |
| 3hll | LEU75 | -0.67 | 0.30 | -0.37 | -0.11 | -0.48 |
| 3hll | ILE84 | -0.79 | 0.21 | -0.58 | 0.20 | -0.38 |
| 3hll | LEU104 | -0.59 | -0.65 | -1.24 | 0.30 | -0.94 |
| 3hll | VAL105 | -0.80 | 0.32 | -0.48 | -0.18 | -0.66 |
| 3hll | THR106 | -1.63 | -0.11 | -1.74 | 0.07 | -1.68 |
| 3hll | LEU167 | -0.53 | 0.15 | -0.38 | -0.23 | -0.61 |
