Binding information for 5all_ligand_1_0.mol2(FDBF03594)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5all_ligand_1_0.mol2 | 5all | 1 | -7.29 | C1[C@H](CCC[C@H]1C[NH3+])C | 9 |
Structure and binding mode of 5all_ligand_1_0.mol2(FDBF03594)
Important binding residues for 5all_ligand_1_0.mol2(FDBF03594)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5all | PHE267 | -1.51 | -2.46 | -3.97 | 2.98 | -0.99 |
| 5all | PRO268 | -0.34 | -0.07 | -0.41 | 0.02 | -0.40 |
| 5all | ASP335 | 0.67 | -48.65 | -47.98 | 43.91 | -4.07 |
| 5all | TYR383 | -1.21 | 16.70 | 15.49 | -16.61 | -1.12 |
| 5all | PHE387 | -0.45 | -12.51 | -12.96 | 12.65 | -0.32 |
| 5all | LEU408 | -0.79 | -0.03 | -0.82 | 0.13 | -0.69 |
| 5all | MET419 | -0.80 | -14.73 | -15.53 | 14.89 | -0.64 |
| 5all | TYR466 | 0.36 | -17.26 | -16.9 | 15.98 | -0.92 |
| 5all | VAL498 | -0.73 | 1.68 | 0.95 | -1.62 | -0.67 |
| 5all | TRP525 | -0.93 | -15.09 | -16.02 | 15.69 | -0.34 |
