Binding information for 4bkj_ligand_2_6.mol2(FDBF01419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bkj_ligand_2_6.mol2 | 4bkj | 1 | -7.82 | c1ccnc(n1)Nc1c(cccc1)C | 14 |
Structure and binding mode of 4bkj_ligand_2_6.mol2(FDBF01419)
Important binding residues for 4bkj_ligand_2_6.mol2(FDBF01419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bkj | VAL624 | -0.89 | -0.01 | -0.9 | -0.01 | -0.91 |
| 4bkj | ALA653 | -1.48 | -0.22 | -1.7 | 0.30 | -1.40 |
| 4bkj | VAL654 | -0.67 | 0.16 | -0.51 | 0.05 | -0.46 |
| 4bkj | LYS655 | -1.38 | -1.31 | -2.69 | 1.48 | -1.22 |
| 4bkj | MET676 | -0.68 | 0.07 | -0.61 | 0.11 | -0.50 |
| 4bkj | ILE685 | -0.68 | -0.14 | -0.82 | 0.04 | -0.77 |
| 4bkj | MET699 | -1.12 | -0.38 | -1.5 | 0.27 | -1.24 |
| 4bkj | ILE700 | -0.43 | 0.14 | -0.29 | -0.29 | -0.58 |
| 4bkj | THR701 | -1.51 | -2.72 | -4.23 | 0.62 | -3.60 |
| 4bkj | LEU773 | -0.53 | -0.06 | -0.59 | -0.06 | -0.64 |
| 4bkj | ALA783 | -0.27 | -0.19 | -0.46 | 0.14 | -0.33 |
| 4bkj | PHE785 | -1.92 | -0.76 | -2.68 | 0.91 | -1.77 |
