Binding information for 4pkw_ligand_4_104.mol2(FDBF02364)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pkw_ligand_4_104.mol2 | 4pkw | 1 | -6.69 | C([C@H]1C[NH2+][C@H]2CCCC[C@H]12)CNC(=O)C | 15 |
Structure and binding mode of 4pkw_ligand_4_104.mol2(FDBF02364)
Important binding residues for 4pkw_ligand_4_104.mol2(FDBF02364)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pkw | PHE329 | -1.38 | -0.18 | -1.56 | 0.29 | -1.27 |
| 4pkw | VAL653 | -0.28 | 0.11 | -0.17 | -0.15 | -0.32 |
| 4pkw | SER655 | -0.87 | -3.00 | -3.87 | 2.15 | -1.72 |
| 4pkw | LYS656 | 0.12 | -6.09 | -5.97 | 4.06 | -1.91 |
| 4pkw | GLY657 | -0.47 | -0.05 | -0.52 | 0.05 | -0.46 |
| 4pkw | VAL675 | -0.35 | 0.18 | -0.17 | -0.20 | -0.38 |
| 4pkw | GLU735 | -0.16 | -0.93 | -1.09 | 0.45 | -0.64 |
