Binding information for 4x63_ligand_3_31.mol2(FDBF00044)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x63_ligand_3_31.mol2 | 4x63 | 1 | -5.92 | N(C=O)C[C@H](O)C | 7 |
Structure and binding mode of 4x63_ligand_3_31.mol2(FDBF00044)
Important binding residues for 4x63_ligand_3_31.mol2(FDBF00044)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x63 | PHE327 | -0.94 | 0.17 | -0.77 | 0.04 | -0.74 |
| 4x63 | GLY438 | 0.06 | -0.54 | -0.48 | -0.29 | -0.77 |
| 4x63 | VAL503 | -0.74 | -1.57 | -2.31 | 1.52 | -0.80 |
| 4x63 | TRP579 | -1.84 | -3.40 | -5.24 | 1.75 | -3.50 |
| 4x63 | PHE580 | -0.16 | -1.37 | -1.53 | -0.20 | -1.73 |
