Binding information for 1t4e_ligand.mol2(FDBF03050)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1t4e_ligand.mol2 | 1t4e | 0.515464 | -9.76 | Clc1ccc(cc1)[C@@H](C(=O)O)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 | 33 |
Structure and binding mode of 1t4e_ligand.mol2(FDBF03050)
Important binding residues for 1t4e_ligand.mol2(FDBF03050)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1t4e | LEU54 | -2.40 | -1.03 | -3.43 | 1.04 | -2.40 |
| 1t4e | PHE55 | -0.65 | -0.18 | -0.83 | 0.13 | -0.70 |
| 1t4e | LEU57 | -0.99 | -0.04 | -1.03 | 0.46 | -0.56 |
| 1t4e | ILE61 | -1.75 | -0.48 | -2.23 | 0.38 | -1.85 |
| 1t4e | MET62 | -1.41 | -0.62 | -2.03 | 0.54 | -1.48 |
| 1t4e | TYR67 | -0.68 | -0.50 | -1.18 | 0.57 | -0.61 |
| 1t4e | HIS73 | -0.42 | 0.68 | 0.26 | -0.70 | -0.44 |
| 1t4e | VAL75 | -0.50 | -0.23 | -0.73 | 0.24 | -0.50 |
| 1t4e | PHE91 | -0.63 | -11.52 | -12.15 | 11.77 | -0.38 |
| 1t4e | VAL93 | -2.71 | -0.05 | -2.76 | 0.60 | -2.17 |
| 1t4e | HIS96 | -2.19 | 0.07 | -2.12 | 1.44 | -0.67 |
| 1t4e | ILE99 | -1.04 | -0.97 | -2.01 | 0.65 | -1.36 |
| 1t4e | TYR100 | -0.56 | -0.19 | -0.75 | 0.16 | -0.59 |
