Binding information for 4tpk_ligand_1_2.mol2(FDBF01380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tpk_ligand_1_2.mol2 | 4tpk | 1 | -7.21 | c1cccc2cc(ccc12)C(=O)N | 13 |
Structure and binding mode of 4tpk_ligand_1_2.mol2(FDBF01380)
Important binding residues for 4tpk_ligand_1_2.mol2(FDBF01380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tpk | GLY116 | -0.83 | -1.64 | -2.47 | 1.20 | -1.27 |
| 4tpk | GLY117 | -1.36 | -0.51 | -1.87 | 0.55 | -1.32 |
| 4tpk | TRP231 | -1.35 | 0.74 | -0.61 | -0.27 | -0.88 |
| 4tpk | LEU286 | -1.25 | -0.28 | -1.53 | 0.39 | -1.14 |
| 4tpk | VAL288 | -0.43 | -0.07 | -0.5 | 0.07 | -0.43 |
| 4tpk | PHE329 | -1.19 | -0.26 | -1.45 | 0.42 | -1.03 |
| 4tpk | PHE398 | -0.57 | -0.49 | -1.06 | 0.75 | -0.31 |
