Binding information for 4x7k_ligand_frag_4.mol2(FDBF00373)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x7k_ligand_frag_4.mol2 | 4x7k | 1 | -6.91 | c1c(cc(cc1)C)N | 8 |
Structure and binding mode of 4x7k_ligand_frag_4.mol2(FDBF00373)
Important binding residues for 4x7k_ligand_frag_4.mol2(FDBF00373)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x7k | VAL607 | -0.42 | 0.02 | -0.4 | -0.03 | -0.44 |
| 4x7k | ALA620 | -0.66 | 0.09 | -0.57 | 0.09 | -0.48 |
| 4x7k | ILE621 | -0.50 | 0.05 | -0.45 | 0.09 | -0.36 |
| 4x7k | LYS622 | -1.71 | -3.82 | -5.53 | 3.97 | -1.56 |
| 4x7k | VAL652 | -0.58 | -0.14 | -0.72 | -0.06 | -0.77 |
| 4x7k | ILE886 | -1.01 | -0.21 | -1.22 | 0.08 | -1.13 |
| 4x7k | MET888 | -1.41 | -0.60 | -2.01 | 0.43 | -1.58 |
| 4x7k | PHE956 | -1.32 | -0.59 | -1.91 | -0.07 | -1.98 |
