Binding information for 4x7n_ligand_frag_1.mol2(FDBF00373)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x7n_ligand_frag_1.mol2 | 4x7n | 1 | -6.93 | c1c(cccc1C)N | 8 |
Structure and binding mode of 4x7n_ligand_frag_1.mol2(FDBF00373)
Important binding residues for 4x7n_ligand_frag_1.mol2(FDBF00373)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x7n | VAL607 | -0.41 | 0.01 | -0.4 | -0.01 | -0.41 |
| 4x7n | ALA620 | -0.66 | 0.10 | -0.56 | 0.09 | -0.46 |
| 4x7n | ILE621 | -0.58 | 0.04 | -0.54 | 0.09 | -0.44 |
| 4x7n | LYS622 | -1.95 | -3.21 | -5.16 | 3.41 | -1.75 |
| 4x7n | VAL652 | -0.71 | -0.14 | -0.85 | -0.08 | -0.93 |
| 4x7n | ILE886 | -0.92 | -0.24 | -1.16 | 0.08 | -1.08 |
| 4x7n | MET888 | -1.37 | -0.69 | -2.06 | 0.44 | -1.62 |
| 4x7n | PHE956 | -1.46 | -0.63 | -2.09 | 0.03 | -2.06 |
