Binding information for 4x7l_ligand_frag_2.mol2(FDBF00373)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x7l_ligand_frag_2.mol2 | 4x7l | 1 | -6.92 | c1c(cccc1C)N | 8 |
Structure and binding mode of 4x7l_ligand_frag_2.mol2(FDBF00373)
Important binding residues for 4x7l_ligand_frag_2.mol2(FDBF00373)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x7l | VAL607 | -0.41 | 0.01 | -0.4 | -0.02 | -0.43 |
| 4x7l | ALA620 | -0.67 | 0.07 | -0.6 | 0.10 | -0.50 |
| 4x7l | ILE621 | -0.52 | 0.05 | -0.47 | 0.07 | -0.40 |
| 4x7l | LYS622 | -2.00 | -3.30 | -5.3 | 3.46 | -1.85 |
| 4x7l | VAL652 | -0.65 | -0.18 | -0.83 | -0.07 | -0.90 |
| 4x7l | ILE886 | -0.95 | -0.23 | -1.18 | 0.10 | -1.08 |
| 4x7l | MET888 | -1.35 | -0.59 | -1.94 | 0.44 | -1.49 |
| 4x7l | PHE956 | -1.47 | -0.58 | -2.05 | -0.02 | -2.08 |
