Binding information for 4cpy_ligand.mol2(FDBF00271)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cpy_ligand.mol2 | 4cpy | 0.578947 | -7.86 | C(=O)(O)C1=C[C@H]([C@@H]([C@H](C1)[NH3+])NC(=O)C)OC(CC)CC | 21 |
Structure and binding mode of 4cpy_ligand.mol2(FDBF00271)
Important binding residues for 4cpy_ligand.mol2(FDBF00271)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cpy | ARG115 | -0.89 | -4.97 | -5.86 | 2.49 | -3.36 |
| 4cpy | GLU116 | -0.04 | -28.07 | -28.11 | 23.96 | -4.14 |
| 4cpy | ARG149 | -0.90 | -5.93 | -6.83 | 3.51 | -3.32 |
| 4cpy | SER177 | -0.38 | 1.59 | 1.21 | -1.69 | -0.48 |
| 4cpy | ARG222 | -1.63 | 5.17 | 3.54 | -4.62 | -1.08 |
| 4cpy | ALA244 | -0.58 | 0.16 | -0.42 | -0.18 | -0.61 |
| 4cpy | ARG291 | -1.57 | -15.09 | -16.66 | 11.07 | -5.59 |
| 4cpy | ARG373 | 0.80 | -27.86 | -27.06 | 18.31 | -8.75 |
| 4cpy | TYR408 | -1.12 | 3.92 | 2.8 | -3.18 | -0.38 |
