Binding information for 2p2i_ligand_2_2.mol2(FDBF06004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2p2i_ligand_2_2.mol2 | 2p2i | 0.825 | -8.17 | c1cc(ccc1)NC(=O)c1cccnc1 | 15 |
Structure and binding mode of 2p2i_ligand_2_2.mol2(FDBF06004)
Important binding residues for 2p2i_ligand_2_2.mol2(FDBF06004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2p2i | VAL848 | -0.87 | 0.01 | -0.86 | -0.04 | -0.90 |
| 2p2i | ALA866 | -0.83 | -0.76 | -1.59 | 0.78 | -0.82 |
| 2p2i | LYS868 | -2.10 | 3.27 | 1.17 | -1.90 | -0.73 |
| 2p2i | GLU885 | -0.80 | -9.43 | -10.23 | 9.46 | -0.77 |
| 2p2i | LEU889 | -1.14 | -0.64 | -1.78 | 0.63 | -1.15 |
| 2p2i | VAL899 | -1.04 | -0.38 | -1.42 | 0.39 | -1.02 |
| 2p2i | VAL914 | -0.73 | -0.60 | -1.33 | 0.27 | -1.06 |
| 2p2i | VAL916 | -1.65 | -0.06 | -1.71 | -0.04 | -1.75 |
| 2p2i | ILE1044 | -0.45 | -0.20 | -0.65 | -0.01 | -0.65 |
| 2p2i | CYS1045 | -0.95 | -3.47 | -4.42 | 1.47 | -2.96 |
| 2p2i | ASP1046 | -1.72 | -0.95 | -2.67 | 0.52 | -2.15 |
