Binding information for 4r6v_ligand_3_0.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r6v_ligand_3_0.mol2 | 4r6v | 0.869565 | -6.87 | c1(ccc(cc1)C)NC(=O)CC | 12 |
Structure and binding mode of 4r6v_ligand_3_0.mol2(FDBF01732)
Important binding residues for 4r6v_ligand_3_0.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r6v | GLY474 | -0.72 | -0.67 | -1.39 | 0.83 | -0.56 |
| 4r6v | GLU475 | -1.99 | -0.82 | -2.81 | 2.02 | -0.79 |
| 4r6v | GLY476 | -0.76 | -0.51 | -1.27 | 0.85 | -0.42 |
| 4r6v | PHE478 | -1.54 | -0.38 | -1.92 | 0.59 | -1.32 |
| 4r6v | VAL481 | -0.71 | 0.08 | -0.63 | -0.06 | -0.69 |
| 4r6v | LEU619 | -0.34 | 0.04 | -0.3 | -0.09 | -0.39 |
| 4r6v | PHE631 | -0.82 | 0.27 | -0.55 | 0.12 | -0.43 |
