Binding information for 5a83_ligand_3_19.mol2(FDBF00210)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5a83_ligand_3_19.mol2 | 5a83 | 0.541667 | -6.17 | C(O[C@H]1CCC[NH2+]C1)C1CCS(=O)(=O)CC1 | 16 |
Structure and binding mode of 5a83_ligand_3_19.mol2(FDBF00210)
Important binding residues for 5a83_ligand_3_19.mol2(FDBF00210)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5a83 | VAL1008 | -1.14 | -0.44 | -1.58 | 0.47 | -1.11 |
| 5a83 | TYR1063 | -0.67 | -2.41 | -3.08 | 2.70 | -0.39 |
| 5a83 | GLY1070 | -1.29 | 2.92 | 1.63 | -2.03 | -0.40 |
| 5a83 | ASP1071 | -0.11 | -48.97 | -49.08 | 47.99 | -1.09 |
| 5a83 | LEU1073 | -0.96 | 1.58 | 0.62 | -1.53 | -0.91 |
| 5a83 | ILE1074 | -1.88 | 1.62 | -0.26 | -1.84 | -2.10 |
