Binding information for 1tcw_ligand_4_709.mol2(FDBF04192)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tcw_ligand_4_709.mol2 | 1tcw | 0.803279 | -6.93 | [C@@H](NC(=O)C)(c1[nH+]cc[nH]1)C(C)C | 13 |
Structure and binding mode of 1tcw_ligand_4_709.mol2(FDBF04192)
Important binding residues for 1tcw_ligand_4_709.mol2(FDBF04192)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tcw | ALA28 | -1.33 | -1.32 | -2.65 | 0.99 | -1.66 |
| 1tcw | ASP29 | -1.63 | 2.96 | 1.33 | -2.73 | -1.40 |
| 1tcw | VAL47 | -1.27 | 0.67 | -0.6 | -0.27 | -0.87 |
| 1tcw | GLY48 | -1.10 | -2.32 | -3.42 | 2.36 | -1.06 |
| 1tcw | GLY49 | -0.72 | -0.39 | -1.11 | 0.40 | -0.71 |
| 1tcw | ILE50 | -1.14 | 0.41 | -0.73 | -0.17 | -0.90 |
