Binding information for 1dwc_ligand_2_11.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1dwc_ligand_2_11.mol2 | 1dwc | 0.888889 | -6.81 | CCC(=O)N1[C@H](C[C@@H](CC1)C)C(=O)O | 14 |
Structure and binding mode of 1dwc_ligand_2_11.mol2(FDBF00189)
Important binding residues for 1dwc_ligand_2_11.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1dwc | HIS57 | -1.81 | -20.62 | -22.43 | 21.43 | -0.99 |
| 1dwc | TYR60A | -1.09 | 0.36 | -0.73 | 0.28 | -0.45 |
| 1dwc | TRP60D | -1.22 | 0.28 | -0.94 | 0.44 | -0.50 |
| 1dwc | LEU99 | -0.66 | 0.10 | -0.56 | -0.11 | -0.68 |
| 1dwc | CYS191 | -0.24 | 0.73 | 0.49 | -0.82 | -0.33 |
| 1dwc | GLU192 | -1.04 | 20.75 | 19.71 | -20.54 | -0.84 |
| 1dwc | TRP215 | -0.83 | -4.01 | -4.84 | 2.10 | -2.73 |
| 1dwc | GLY216 | -0.80 | 0.24 | -0.56 | -0.69 | -1.25 |
