Binding information for 4p5z_ligand_2_0.mol2(FDBF00872)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4p5z_ligand_2_0.mol2 | 4p5z | 0.813559 | -7.65 | c1(cc(ccc1)NC(=O)N)C(F)(F)F | 14 |
Structure and binding mode of 4p5z_ligand_2_0.mol2(FDBF00872)
Important binding residues for 4p5z_ligand_2_0.mol2(FDBF00872)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4p5z | GLU670 | -1.13 | -12.85 | -13.98 | 12.50 | -1.48 |
| 4p5z | ILE673 | -1.05 | 0.30 | -0.75 | -0.47 | -1.21 |
| 4p5z | MET674 | -2.05 | -0.29 | -2.34 | 0.29 | -2.05 |
| 4p5z | ILE682 | -0.48 | -0.56 | -1.04 | 0.42 | -0.61 |
| 4p5z | ILE683 | -0.84 | -0.24 | -1.08 | 0.07 | -1.01 |
| 4p5z | LEU737 | -0.57 | 1.06 | 0.49 | -0.93 | -0.44 |
| 4p5z | HIS744 | -0.62 | -1.01 | -1.63 | 1.30 | -0.33 |
| 4p5z | VAL762 | -0.62 | 0.31 | -0.31 | -0.22 | -0.53 |
| 4p5z | SER763 | -1.04 | -5.24 | -6.28 | 4.05 | -2.23 |
