Binding information for 4bkj_ligand_3_25.mol2(FDBF03278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bkj_ligand_3_25.mol2 | 4bkj | 0.645161 | -8.83 | c1(c(ccc(c1)NC(=O)c1ccccc1)C)N | 17 |
Structure and binding mode of 4bkj_ligand_3_25.mol2(FDBF03278)
Important binding residues for 4bkj_ligand_3_25.mol2(FDBF03278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bkj | VAL624 | -0.42 | 0.02 | -0.4 | -0.06 | -0.46 |
| 4bkj | ALA653 | -0.83 | 0.21 | -0.62 | 0.02 | -0.60 |
| 4bkj | VAL654 | -0.58 | 0.03 | -0.55 | 0.05 | -0.50 |
| 4bkj | LYS655 | -1.32 | -0.11 | -1.43 | -0.06 | -1.48 |
| 4bkj | ILE675 | -0.51 | 1.28 | 0.77 | -1.35 | -0.58 |
| 4bkj | MET676 | -1.86 | -0.08 | -1.94 | 0.83 | -1.12 |
| 4bkj | LEU679 | -0.56 | 0.31 | -0.25 | -0.16 | -0.40 |
| 4bkj | ILE685 | -1.05 | -0.55 | -1.6 | 0.40 | -1.20 |
| 4bkj | MET699 | -1.20 | -0.42 | -1.62 | 0.41 | -1.21 |
| 4bkj | ILE700 | -0.42 | 0.07 | -0.35 | -0.29 | -0.64 |
| 4bkj | THR701 | -1.19 | -2.71 | -3.9 | 3.48 | -0.41 |
| 4bkj | ILE782 | -0.29 | 0.02 | -0.27 | -0.14 | -0.42 |
| 4bkj | ALA783 | -0.93 | -1.91 | -2.84 | 0.71 | -2.13 |
| 4bkj | ASP784 | -1.87 | -0.45 | -2.32 | 0.33 | -1.99 |
| 4bkj | PHE785 | -1.00 | 0.34 | -0.66 | 0.35 | -0.31 |
