Binding information for 2cen_ligand_4_434.mol2(FDBF02377)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cen_ligand_4_434.mol2 | 2cen | 0.782609 | -6.67 | C[NH2+]NC(=O)CC(C)(C)C | 10 |
Structure and binding mode of 2cen_ligand_4_434.mol2(FDBF02377)
Important binding residues for 2cen_ligand_4_434.mol2(FDBF02377)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cen | GLY27 | -0.61 | -4.43 | -5.04 | 4.01 | -1.03 |
| 2cen | ASP29 | -0.65 | -20.12 | -20.77 | 20.01 | -0.75 |
| 2cen | VAL32 | -0.50 | -14.23 | -14.73 | 14.35 | -0.38 |
| 2cen | ILE47 | -0.92 | 1.02 | 0.1 | -0.87 | -0.77 |
| 2cen | GLY49 | -0.69 | 0.94 | 0.25 | -0.96 | -0.71 |
| 2cen | ILE50 | -0.53 | 0.18 | -0.35 | -0.22 | -0.57 |
| 2cen | ILE84 | -0.79 | 0.69 | -0.1 | -0.64 | -0.75 |
| 2cen | ASP125 | -0.53 | -21.10 | -21.63 | 20.06 | -1.57 |
| 2cen | ILE150 | -0.33 | 1.03 | 0.7 | -1.03 | -0.33 |
