Binding information for 2jkk_ligand_2_18.mol2(FDBF04039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jkk_ligand_2_18.mol2 | 2jkk | 1 | -7.52 | c1(ccccc1)Nc1ncncc1Cl | 14 |
Structure and binding mode of 2jkk_ligand_2_18.mol2(FDBF04039)
Important binding residues for 2jkk_ligand_2_18.mol2(FDBF04039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jkk | ILE428 | -1.07 | -0.31 | -1.38 | 0.71 | -0.66 |
| 2jkk | GLY429 | -0.39 | 0.04 | -0.35 | 0.01 | -0.33 |
| 2jkk | VAL436 | -0.97 | -0.14 | -1.11 | -0.04 | -1.15 |
| 2jkk | ALA452 | -1.03 | -0.03 | -1.06 | -0.01 | -1.08 |
| 2jkk | VAL484 | -0.71 | 0.17 | -0.54 | 0.18 | -0.36 |
| 2jkk | MET499 | -0.68 | 0.10 | -0.58 | -0.13 | -0.70 |
| 2jkk | LEU501 | -0.97 | -1.22 | -2.19 | 0.41 | -1.78 |
| 2jkk | CYS502 | 0.01 | -2.48 | -2.47 | 1.18 | -1.29 |
| 2jkk | LEU553 | -1.53 | -0.16 | -1.69 | 0.06 | -1.64 |
| 2jkk | ASP564 | -0.72 | -0.77 | -1.49 | 0.94 | -0.55 |
| 2jkk | LEU567 | -1.40 | 0.01 | -1.39 | -0.02 | -1.40 |
