Binding information for 3dm6_ligand_4_1492.mol2(FDBF02378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dm6_ligand_4_1492.mol2 | 3dm6 | 1 | -6.26 | [C@H](O)(C)[C@@H](NC=O)C | 8 |
Structure and binding mode of 3dm6_ligand_4_1492.mol2(FDBF02378)
Important binding residues for 3dm6_ligand_4_1492.mol2(FDBF02378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dm6 | GLY34 | -0.88 | -0.07 | -0.95 | -0.40 | -1.35 |
| 3dm6 | SER35 | -0.56 | 0.05 | -0.51 | -0.10 | -0.61 |
| 3dm6 | TYR71 | -1.40 | -1.12 | -2.52 | 1.19 | -1.32 |
| 3dm6 | THR72 | -0.64 | -3.21 | -3.85 | 2.51 | -1.34 |
| 3dm6 | GLN73 | -0.84 | -1.38 | -2.22 | 0.98 | -1.24 |
| 3dm6 | ILE118 | -0.36 | 0.02 | -0.34 | -0.14 | -0.47 |
| 3dm6 | GLY230 | -1.10 | -1.48 | -2.58 | 0.68 | -1.91 |
| 3dm6 | THR231 | -1.10 | 0.46 | -0.64 | 0.16 | -0.48 |
