Binding information for 4x7j_ligand_frag_2.mol2(FDBF00373)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x7j_ligand_frag_2.mol2 | 4x7j | 1 | -6.89 | c1c(cccc1C)N | 8 |
Structure and binding mode of 4x7j_ligand_frag_2.mol2(FDBF00373)
Important binding residues for 4x7j_ligand_frag_2.mol2(FDBF00373)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x7j | VAL607 | -0.45 | 0.03 | -0.42 | -0.04 | -0.46 |
| 4x7j | ALA620 | -0.58 | 0.12 | -0.46 | 0.02 | -0.43 |
| 4x7j | LYS622 | -1.26 | -3.63 | -4.89 | 4.09 | -0.80 |
| 4x7j | LEU643 | -0.35 | -0.01 | -0.36 | -0.08 | -0.44 |
| 4x7j | VAL652 | -0.50 | -0.07 | -0.57 | -0.13 | -0.70 |
| 4x7j | ILE886 | -1.02 | -0.16 | -1.18 | 0.06 | -1.13 |
| 4x7j | MET888 | -1.36 | -0.68 | -2.04 | 0.41 | -1.62 |
| 4x7j | PHE956 | -1.55 | -0.56 | -2.11 | 0.04 | -2.07 |
