Binding information for 4pkw_ligand_5_73.mol2(FDBF00187)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pkw_ligand_5_73.mol2 | 4pkw | 1 | -6.70 | C(C(C)C)[C@@H](C(=O)NC)C | 10 |
Structure and binding mode of 4pkw_ligand_5_73.mol2(FDBF00187)
Important binding residues for 4pkw_ligand_5_73.mol2(FDBF00187)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pkw | SER655 | -0.51 | -2.77 | -3.28 | 2.01 | -1.26 |
| 4pkw | LYS656 | -0.62 | -5.67 | -6.29 | 3.69 | -2.61 |
| 4pkw | GLY657 | -0.92 | -0.32 | -1.24 | 0.51 | -0.73 |
| 4pkw | HIS686 | -1.40 | -0.14 | -1.54 | 0.18 | -1.36 |
| 4pkw | TYR728 | -1.77 | 0.77 | -1 | -0.36 | -1.35 |
| 4pkw | GLU735 | -0.29 | -1.61 | -1.9 | 0.11 | -1.79 |
| 4pkw | ARG742 | -0.19 | 0.21 | 0.02 | -0.39 | -0.37 |
