Binding information for 3dm6_ligand_3_540.mol2(FDBF01787)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dm6_ligand_3_540.mol2 | 3dm6 | 1 | -5.74 | C(=O)(NC)CCO | 7 |
Structure and binding mode of 3dm6_ligand_3_540.mol2(FDBF01787)
Important binding residues for 3dm6_ligand_3_540.mol2(FDBF01787)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dm6 | GLY34 | -0.43 | -2.45 | -2.88 | 1.34 | -1.54 |
| 3dm6 | SER35 | -0.86 | 0.53 | -0.33 | -0.47 | -0.79 |
| 3dm6 | TYR71 | -1.24 | -2.12 | -3.36 | 1.34 | -2.03 |
| 3dm6 | THR72 | -0.60 | -3.07 | -3.67 | 2.88 | -0.78 |
| 3dm6 | GLY230 | -0.46 | 0.47 | 0.01 | -1.17 | -1.17 |
