Binding information for 4bds_ligand.mol2(FDBF00570)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bds_ligand.mol2 | 4bds | 1 | -7.91 | c1cccc2nc3ccccc3c(c12)N | 16 |
Structure and binding mode of 4bds_ligand.mol2(FDBF00570)
Important binding residues for 4bds_ligand.mol2(FDBF00570)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bds | TRP82 | -4.38 | 0.99 | -3.39 | 0.78 | -2.61 |
| 4bds | GLY116 | -0.54 | -0.30 | -0.84 | 0.24 | -0.60 |
| 4bds | ALA328 | -0.58 | -0.28 | -0.86 | 0.26 | -0.60 |
| 4bds | TRP430 | -0.79 | -0.29 | -1.08 | 0.63 | -0.45 |
| 4bds | HIS438 | -1.74 | 0.86 | -0.88 | 0.55 | -0.34 |
| 4bds | GLY439 | -0.53 | 0.05 | -0.48 | 0.04 | -0.44 |
