Binding information for 3apc_ligand_frag_0.mol2(FDBF00484)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3apc_ligand_frag_0.mol2 | 3apc | 1 | -5.77 | C1COCC[NH2+]1 | 6 |
Structure and binding mode of 3apc_ligand_frag_0.mol2(FDBF00484)
Important binding residues for 3apc_ligand_frag_0.mol2(FDBF00484)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3apc | TRP812 | -0.29 | -15.48 | -15.77 | 15.43 | -0.35 |
| 3apc | ILE831 | -0.56 | -17.79 | -18.35 | 17.64 | -0.71 |
| 3apc | TYR867 | -1.04 | -1.44 | -2.48 | 0.82 | -1.67 |
| 3apc | ILE879 | -0.53 | 0.51 | -0.02 | -0.40 | -0.42 |
| 3apc | GLU880 | -0.67 | -22.50 | -23.17 | 22.57 | -0.60 |
| 3apc | ILE881 | -1.32 | 1.65 | 0.33 | -1.90 | -1.57 |
| 3apc | VAL882 | -0.73 | -2.80 | -3.53 | 2.43 | -1.10 |
| 3apc | ILE963 | -0.72 | 1.97 | 1.25 | -1.66 | -0.42 |
