Binding information for 4djo_ligand_4_1246.mol2(FDBF01149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djo_ligand_4_1246.mol2 | 4djo | 1 | -5.65 | N(C(=O)OC)C[C@H](O)C | 9 |
Structure and binding mode of 4djo_ligand_4_1246.mol2(FDBF01149)
Important binding residues for 4djo_ligand_4_1246.mol2(FDBF01149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djo | GLY27 | -0.96 | -1.21 | -2.17 | -0.18 | -2.35 |
| 4djo | ALA28 | -1.35 | -0.28 | -1.63 | 0.30 | -1.34 |
| 4djo | GLY49 | -0.50 | -0.93 | -1.43 | 0.75 | -0.68 |
| 4djo | ILE84 | -0.51 | -0.08 | -0.59 | -0.05 | -0.64 |
| 4djo | GLY27 | -0.51 | 0.12 | -0.39 | -0.71 | -1.11 |
| 4djo | ALA28 | -0.51 | 0.14 | -0.37 | -0.11 | -0.47 |
| 4djo | ILE50 | -0.34 | -0.31 | -0.65 | 0.14 | -0.50 |
| 4djo | ILE84 | -0.38 | 0.17 | -0.21 | -0.32 | -0.53 |
