Binding information for 3cp9_ligand_frag_2.mol2(FDBF03385)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cp9_ligand_frag_2.mol2 | 3cp9 | 0.981818 | -7.13 | c1ccc2c(c1)NCC2(C)C | 11 |
Structure and binding mode of 3cp9_ligand_frag_2.mol2(FDBF03385)
Important binding residues for 3cp9_ligand_frag_2.mol2(FDBF03385)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cp9 | LEU889 | -1.44 | -0.27 | -1.71 | 0.02 | -1.68 |
| 3cp9 | ILE892 | -0.54 | 0.47 | -0.07 | -0.23 | -0.31 |
| 3cp9 | VAL898 | -0.40 | -0.12 | -0.52 | -0.14 | -0.65 |
| 3cp9 | VAL899 | -0.71 | -0.83 | -1.54 | 0.72 | -0.83 |
| 3cp9 | LEU1019 | -0.83 | -0.41 | -1.24 | 0.57 | -0.67 |
| 3cp9 | HIS1026 | -0.81 | -0.39 | -1.2 | 0.78 | -0.41 |
| 3cp9 | ILE1044 | -0.74 | 0.39 | -0.35 | -0.04 | -0.39 |
| 3cp9 | CYS1045 | -0.93 | -0.96 | -1.89 | 0.35 | -1.54 |
| 3cp9 | ASP1046 | -1.60 | 0.97 | -0.63 | 0.32 | -0.31 |
