Binding information for 2j4a_ligand_1_3.mol2(FDBF07579)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2j4a_ligand_1_3.mol2 | 2j4a | 0.875 | -7.10 | c1cc(c(c(c1)Br)O)Br | 9 |
Structure and binding mode of 2j4a_ligand_1_3.mol2(FDBF07579)
Important binding residues for 2j4a_ligand_1_3.mol2(FDBF07579)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2j4a | PHE272 | -1.00 | 0.19 | -0.81 | -0.07 | -0.89 |
| 2j4a | ILE275 | -0.72 | -0.47 | -1.19 | 0.42 | -0.77 |
| 2j4a | ILE276 | -1.25 | -0.38 | -1.63 | 0.22 | -1.41 |
| 2j4a | ALA279 | -0.37 | 0.04 | -0.33 | -0.10 | -0.43 |
| 2j4a | MET310 | -0.60 | 0.02 | -0.58 | 0.05 | -0.53 |
| 2j4a | MET313 | -1.19 | -0.80 | -1.99 | 0.89 | -1.11 |
| 2j4a | SER314 | -0.76 | -0.12 | -0.88 | 0.25 | -0.64 |
| 2j4a | ALA317 | -0.54 | 0.18 | -0.36 | -0.22 | -0.58 |
| 2j4a | LEU330 | -1.74 | 0.09 | -1.65 | -0.14 | -1.79 |
| 2j4a | LEU341 | -0.67 | 0.19 | -0.48 | -0.17 | -0.65 |
| 2j4a | LEU346 | -0.52 | 0.09 | -0.43 | -0.10 | -0.53 |
