Binding information for 3ful_ligand_frag_1.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ful_ligand_frag_1.mol2 | 3ful | 1 | -6.26 | c1ccncc1 | 6 |
Structure and binding mode of 3ful_ligand_frag_1.mol2(FDBF00014)
Important binding residues for 3ful_ligand_frag_1.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ful | PHE314 | -0.65 | 0.07 | -0.58 | 0.09 | -0.49 |
| 3ful | VAL367 | -0.77 | -0.12 | -0.89 | 0.12 | -0.78 |
| 3ful | LEU369 | -0.54 | -0.08 | -0.62 | 0.12 | -0.51 |
| 3ful | TYR378 | -0.59 | 0.25 | -0.34 | 0.02 | -0.31 |
| 3ful | VAL381 | -0.14 | -0.28 | -0.42 | 0.08 | -0.33 |
| 3ful | PRO382 | -0.99 | -0.32 | -1.31 | 0.33 | -0.98 |
