Binding information for 1w13_ligand_3_36.mol2(FDBF00186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w13_ligand_3_36.mol2 | 1w13 | 1 | -6.72 | C(C)C(=O)NCc1ccccc1 | 12 |
Structure and binding mode of 1w13_ligand_3_36.mol2(FDBF00186)
Important binding residues for 1w13_ligand_3_36.mol2(FDBF00186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1w13 | HIS57 | -1.01 | 1.14 | 0.13 | -0.51 | -0.39 |
| 1w13 | CYS191 | -1.25 | -0.42 | -1.67 | 0.33 | -1.35 |
| 1w13 | GLN192 | -1.18 | -0.00 | -1.18 | 0.41 | -0.77 |
| 1w13 | VAL213 | -0.69 | 0.08 | -0.61 | -0.11 | -0.72 |
| 1w13 | SER214 | -0.37 | -3.33 | -3.7 | 2.73 | -0.97 |
| 1w13 | TRP215 | -1.99 | -1.36 | -3.35 | 1.15 | -2.19 |
| 1w13 | GLY216 | -1.12 | 0.72 | -0.4 | 0.04 | -0.37 |
