Binding information for 2p4i_ligand_1_0.mol2(FDBF01340)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2p4i_ligand_1_0.mol2 | 2p4i | 0.808511 | -7.14 | c1(ccccc1)N1CCOCC1 | 12 |
Structure and binding mode of 2p4i_ligand_1_0.mol2(FDBF01340)
Important binding residues for 2p4i_ligand_1_0.mol2(FDBF01340)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2p4i | LYS855 | -0.25 | -0.47 | -0.72 | 0.20 | -0.53 |
| 2p4i | VAL875 | -0.94 | 0.28 | -0.66 | -0.32 | -0.98 |
| 2p4i | LEU876 | -1.56 | 0.03 | -1.53 | -0.10 | -1.63 |
| 2p4i | LEU879 | -0.80 | -0.07 | -0.87 | 0.18 | -0.70 |
| 2p4i | ILE886 | -0.31 | 0.08 | -0.23 | -0.08 | -0.31 |
| 2p4i | PHE960 | -0.55 | 0.13 | -0.42 | 0.09 | -0.34 |
| 2p4i | ALA981 | -0.50 | -0.04 | -0.54 | -0.11 | -0.64 |
| 2p4i | LEU985 | -0.50 | 0.09 | -0.41 | -0.10 | -0.51 |
| 2p4i | SER986 | -0.69 | -0.42 | -1.11 | 0.17 | -0.94 |
| 2p4i | ARG987 | -1.90 | 0.26 | -1.64 | 0.46 | -1.18 |
