Binding information for 3ful_ligand_2_14.mol2(FDBF00847)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ful_ligand_2_14.mol2 | 3ful | 1 | -6.36 | CC[NH+]1CCCC1 | 7 |
Structure and binding mode of 3ful_ligand_2_14.mol2(FDBF00847)
Important binding residues for 3ful_ligand_2_14.mol2(FDBF00847)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ful | GLN136 | -0.07 | -11.44 | -11.51 | 10.16 | -1.35 |
| 3ful | ALA137 | -0.41 | -0.09 | -0.5 | -0.23 | -0.72 |
| 3ful | TYR267 | -2.45 | -1.02 | -3.47 | 1.08 | -2.39 |
| 3ful | MET270 | -0.63 | -1.69 | -2.32 | 0.92 | -1.40 |
| 3ful | GLU318 | -0.13 | -37.41 | -37.54 | 36.86 | -0.67 |
| 3ful | TYR378 | -1.32 | -0.09 | -1.41 | 0.51 | -0.90 |
