Binding information for 2bak_ligand_3_39.mol2(FDBF01205)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bak_ligand_3_39.mol2 | 2bak | 0.797753 | -8.73 | Oc1ccc2ncnc(c2c1)Nc1ccccc1C | 19 |
Structure and binding mode of 2bak_ligand_3_39.mol2(FDBF01205)
Important binding residues for 2bak_ligand_3_39.mol2(FDBF01205)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bak | VAL30 | -0.69 | 0.07 | -0.62 | -0.07 | -0.69 |
| 2bak | VAL38 | -1.41 | 0.06 | -1.35 | -0.25 | -1.59 |
| 2bak | VAL50 | -0.13 | -0.11 | -0.24 | -0.15 | -0.39 |
| 2bak | ALA51 | -1.71 | -0.10 | -1.81 | 0.28 | -1.53 |
| 2bak | VAL52 | -0.55 | 0.14 | -0.41 | 0.09 | -0.32 |
| 2bak | LYS53 | -2.16 | -0.15 | -2.31 | 0.38 | -1.93 |
| 2bak | ILE84 | -1.04 | -0.25 | -1.29 | 0.13 | -1.16 |
| 2bak | LEU104 | -1.03 | -0.11 | -1.14 | 0.13 | -1.01 |
| 2bak | VAL105 | -0.33 | -0.13 | -0.46 | -0.17 | -0.62 |
| 2bak | THR106 | -1.24 | -2.18 | -3.42 | 2.98 | -0.44 |
| 2bak | LEU108 | -1.18 | -0.88 | -2.06 | 0.18 | -1.88 |
| 2bak | MET109 | -1.30 | -2.65 | -3.95 | 1.86 | -2.09 |
| 2bak | LEU167 | -1.08 | -0.07 | -1.15 | 0.02 | -1.13 |
