Binding information for 3cow_ligand_1_0.mol2(FDBF00018)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cow_ligand_1_0.mol2 | 3cow | 1 | -6.56 | C(C)(C)(C)CO | 6 |
Structure and binding mode of 3cow_ligand_1_0.mol2(FDBF00018)
Important binding residues for 3cow_ligand_1_0.mol2(FDBF00018)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cow | PRO38 | -0.98 | -0.09 | -1.07 | 0.57 | -0.50 |
| 3cow | THR39 | -0.78 | 0.12 | -0.66 | 0.27 | -0.39 |
| 3cow | MET40 | -1.16 | 0.14 | -1.02 | 0.06 | -0.96 |
| 3cow | GLN72 | -0.44 | -3.95 | -4.39 | 2.32 | -2.06 |
| 3cow | VAL139 | -0.99 | -0.16 | -1.15 | -0.03 | -1.17 |
| 3cow | VAL142 | -0.47 | -0.06 | -0.53 | -0.09 | -0.62 |
| 3cow | VAL143 | -0.61 | -0.00 | -0.61 | 0.01 | -0.60 |
