Binding information for 4hw7_ligand_3_31.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hw7_ligand_3_31.mol2 | 4hw7 | 0.495495 | -7.62 | c1cnc(cc1)NCc1ccccc1 | 14 |
Structure and binding mode of 4hw7_ligand_3_31.mol2(FDBF00921)
Important binding residues for 4hw7_ligand_3_31.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hw7 | VAL596 | -0.67 | 0.10 | -0.57 | -0.19 | -0.77 |
| 4hw7 | LYS616 | -1.47 | 0.80 | -0.67 | -0.01 | -0.67 |
| 4hw7 | MET637 | -1.41 | -0.23 | -1.64 | 0.49 | -1.16 |
| 4hw7 | ILE646 | -0.27 | -0.05 | -0.32 | -0.15 | -0.47 |
| 4hw7 | VAL647 | -1.72 | 0.12 | -1.6 | 0.20 | -1.40 |
| 4hw7 | THR663 | -0.98 | -0.36 | -1.34 | 0.77 | -0.58 |
| 4hw7 | LEU785 | -0.52 | 0.03 | -0.49 | -0.05 | -0.54 |
| 4hw7 | ILE794 | -0.47 | -0.25 | -0.72 | 0.05 | -0.67 |
| 4hw7 | GLY795 | -0.89 | -2.25 | -3.14 | 0.99 | -2.15 |
| 4hw7 | ASP796 | -1.08 | 0.04 | -1.04 | -0.02 | -1.06 |
| 4hw7 | PHE797 | -1.22 | -0.03 | -1.25 | 0.30 | -0.96 |
