Binding information for 4bdk_ligand.mol2(FDBF01193)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bdk_ligand.mol2 | 4bdk | 0.617647 | -8.08 | O=C(c1ccc2c(c1)nccn2)NCc1ccc(OC)cc1 | 23 |
Structure and binding mode of 4bdk_ligand.mol2(FDBF01193)
Important binding residues for 4bdk_ligand.mol2(FDBF01193)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bdk | LEU226 | -2.16 | 0.69 | -1.47 | -0.28 | -1.75 |
| 4bdk | VAL234 | -0.92 | -0.03 | -0.95 | -0.10 | -1.05 |
| 4bdk | LEU236 | -0.86 | -0.08 | -0.94 | 0.11 | -0.83 |
| 4bdk | ALA247 | -0.90 | -0.18 | -1.08 | 0.21 | -0.87 |
| 4bdk | LEU301 | -0.68 | 0.40 | -0.28 | -0.26 | -0.53 |
| 4bdk | LEU303 | -2.41 | -0.94 | -3.35 | 0.31 | -3.05 |
| 4bdk | MET304 | -0.09 | -5.23 | -5.32 | 2.19 | -3.13 |
| 4bdk | GLY306 | -0.50 | 0.18 | -0.32 | -0.12 | -0.43 |
| 4bdk | GLY307 | -1.15 | -0.24 | -1.39 | 0.42 | -0.97 |
| 4bdk | LEU354 | -1.57 | -0.07 | -1.64 | 0.36 | -1.28 |
