Binding information for 4jbs_ligand_4_640.mol2(FDBF02364)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jbs_ligand_4_640.mol2 | 4jbs | 1 | -6.92 | CC(=O)NCC[C@H]1C[NH2+][C@@H]2[C@@H]1CCCC2 | 15 |
Structure and binding mode of 4jbs_ligand_4_640.mol2(FDBF02364)
Important binding residues for 4jbs_ligand_4_640.mol2(FDBF02364)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jbs | GLU393 | -0.21 | 1.73 | 1.52 | -2.43 | -0.90 |
| 4jbs | ASP451 | -0.82 | 0.07 | -0.75 | -0.04 | -0.79 |
| 4jbs | TYR455 | -2.13 | 1.03 | -1.1 | 0.58 | -0.52 |
| 4jbs | TYR892 | -2.77 | -0.07 | -2.84 | 1.41 | -1.43 |
| 4jbs | ARG895 | -0.30 | -3.21 | -3.51 | 3.17 | -0.33 |
