Binding information for 4bdk_ligand_3_3.mol2(FDBF00946)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bdk_ligand_3_3.mol2 | 4bdk | 0.860465 | -6.09 | O=CNCc1ccc(cc1)OC | 12 |
Structure and binding mode of 4bdk_ligand_3_3.mol2(FDBF00946)
Important binding residues for 4bdk_ligand_3_3.mol2(FDBF00946)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bdk | LEU226 | -1.14 | 1.04 | -0.1 | -0.80 | -0.90 |
| 4bdk | LEU236 | -0.80 | -0.06 | -0.86 | 0.08 | -0.78 |
| 4bdk | LEU303 | -1.33 | 0.07 | -1.26 | -0.22 | -1.48 |
| 4bdk | MET304 | 0.24 | -3.00 | -2.76 | 1.66 | -1.10 |
| 4bdk | GLY306 | -0.43 | 0.31 | -0.12 | -0.25 | -0.38 |
| 4bdk | GLY307 | -0.79 | -0.11 | -0.9 | 0.27 | -0.63 |
