Binding information for 2cen_ligand_4_464.mol2(FDBF02377)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cen_ligand_4_464.mol2 | 2cen | 0.782609 | -6.63 | [NH2+](NC(=O)CC(C)(C)C)C | 10 |
Structure and binding mode of 2cen_ligand_4_464.mol2(FDBF02377)
Important binding residues for 2cen_ligand_4_464.mol2(FDBF02377)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cen | ASP25 | -0.42 | -34.76 | -35.18 | 34.61 | -0.56 |
| 2cen | GLY27 | -0.64 | -4.27 | -4.91 | 3.89 | -1.02 |
| 2cen | ASP29 | -0.65 | -20.17 | -20.82 | 20.11 | -0.71 |
| 2cen | VAL32 | -0.50 | -14.32 | -14.82 | 14.42 | -0.40 |
| 2cen | ILE47 | -0.92 | 1.03 | 0.11 | -0.87 | -0.76 |
| 2cen | GLY49 | -0.71 | 0.88 | 0.17 | -0.89 | -0.72 |
| 2cen | ILE50 | -0.58 | 0.12 | -0.46 | -0.21 | -0.67 |
| 2cen | ILE84 | -0.77 | 0.69 | -0.08 | -0.64 | -0.72 |
| 2cen | LEU123 | -0.21 | -18.49 | -18.7 | 18.32 | -0.37 |
| 2cen | ASP125 | -0.51 | -21.10 | -21.61 | 20.47 | -1.14 |
| 2cen | ILE184 | -0.39 | 1.06 | 0.67 | -1.07 | -0.41 |
