Binding information for 2cem_ligand_4_464.mol2(FDBF02377)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cem_ligand_4_464.mol2 | 2cem | 0.782609 | -6.65 | C[NH2+]NC(=O)CC(C)(C)C | 10 |
Structure and binding mode of 2cem_ligand_4_464.mol2(FDBF02377)
Important binding residues for 2cem_ligand_4_464.mol2(FDBF02377)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cem | ASP25 | -0.40 | -33.57 | -33.97 | 33.55 | -0.42 |
| 2cem | GLY27 | -0.49 | -4.81 | -5.3 | 4.14 | -1.15 |
| 2cem | ASP29 | -0.66 | -20.11 | -20.77 | 20.07 | -0.71 |
| 2cem | VAL32 | -0.48 | -14.06 | -14.54 | 14.15 | -0.39 |
| 2cem | ILE47 | -1.00 | 0.98 | -0.02 | -0.82 | -0.84 |
| 2cem | GLY49 | -0.71 | 0.86 | 0.15 | -0.90 | -0.75 |
| 2cem | ILE50 | -0.31 | 0.26 | -0.05 | -0.27 | -0.32 |
| 2cem | ILE84 | -0.75 | 0.66 | -0.09 | -0.62 | -0.71 |
| 2cem | LEU123 | -0.25 | -18.72 | -18.97 | 18.56 | -0.41 |
| 2cem | ASP125 | -0.51 | -21.98 | -22.49 | 21.10 | -1.40 |
| 2cem | ILE184 | -0.45 | 1.10 | 0.65 | -1.14 | -0.49 |
