Binding information for 1tcx_ligand_4_709.mol2(FDBF04192)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tcx_ligand_4_709.mol2 | 1tcx | 0.803279 | -6.75 | C(=O)(N[C@@H](C(C)C)c1[nH+]cc[nH]1)C | 13 |
Structure and binding mode of 1tcx_ligand_4_709.mol2(FDBF04192)
Important binding residues for 1tcx_ligand_4_709.mol2(FDBF04192)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1tcx | GLY27 | -1.11 | -0.54 | -1.65 | 1.09 | -0.56 |
| 1tcx | ALA28 | -1.58 | -1.24 | -2.82 | 0.58 | -2.24 |
| 1tcx | ASP29 | -0.80 | -1.04 | -1.84 | 1.11 | -0.74 |
| 1tcx | GLY48 | -0.30 | -3.71 | -4.01 | 2.45 | -1.56 |
| 1tcx | GLY49 | -0.73 | -1.75 | -2.48 | 1.43 | -1.06 |
| 1tcx | ILE50 | -0.32 | -0.14 | -0.46 | 0.11 | -0.35 |
| 1tcx | ILE84 | -0.61 | -0.01 | -0.62 | 0.00 | -0.61 |
| 1tcx | ILE50 | -1.17 | -0.68 | -1.85 | 0.62 | -1.24 |
