Binding information for 4jps_ligand_1_0.mol2(FDBF00585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jps_ligand_1_0.mol2 | 4jps | 1 | -6.43 | C(C)(C)c1ncccc1 | 9 |
Structure and binding mode of 4jps_ligand_1_0.mol2(FDBF00585)
Important binding residues for 4jps_ligand_1_0.mol2(FDBF00585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jps | ILE800 | -0.79 | 0.06 | -0.73 | -0.17 | -0.90 |
| 4jps | TYR836 | -0.89 | -0.36 | -1.25 | 0.67 | -0.57 |
| 4jps | ILE848 | -0.98 | -0.05 | -1.03 | -0.13 | -1.16 |
| 4jps | ILE932 | -1.74 | -0.18 | -1.92 | -0.19 | -2.11 |
