Binding information for 4mc6_ligand_3_53.mol2(FDBF01820)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mc6_ligand_3_53.mol2 | 4mc6 | 0.405405 | -6.88 | C(C)(C)(C)NC(=O)NCC | 10 |
Structure and binding mode of 4mc6_ligand_3_53.mol2(FDBF01820)
Important binding residues for 4mc6_ligand_3_53.mol2(FDBF01820)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mc6 | GLY27 | -0.88 | -1.19 | -2.07 | 1.25 | -0.82 |
| 4mc6 | ALA28 | -1.50 | 0.72 | -0.78 | 0.07 | -0.71 |
| 4mc6 | VAL32 | -0.47 | 0.02 | -0.45 | -0.03 | -0.48 |
| 4mc6 | ILE47 | -0.85 | 0.23 | -0.62 | -0.16 | -0.78 |
| 4mc6 | GLY49 | -0.75 | -1.12 | -1.87 | 0.99 | -0.89 |
| 4mc6 | ILE84 | -0.61 | -0.05 | -0.66 | 0.04 | -0.62 |
| 4mc6 | ILE50 | -1.59 | -0.42 | -2.01 | 0.30 | -1.71 |
| 4mc6 | ILE84 | -0.39 | 0.07 | -0.32 | -0.16 | -0.48 |
