Binding information for 4pox_ligand_2_12.mol2(FDBF01019)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pox_ligand_2_12.mol2 | 4pox | 0.9375 | -6.64 | C(C(=O)O)CCC | 7 |
Structure and binding mode of 4pox_ligand_2_12.mol2(FDBF01019)
Important binding residues for 4pox_ligand_2_12.mol2(FDBF01019)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pox | TYR39 | -1.33 | 1.29 | -0.04 | -0.53 | -0.57 |
| 4pox | TRP77 | -1.37 | -0.56 | -1.93 | 1.26 | -0.66 |
| 4pox | MET96 | -0.65 | -4.97 | -5.62 | 3.43 | -2.19 |
| 4pox | GLY97 | -0.30 | -3.47 | -3.77 | 1.42 | -2.35 |
| 4pox | ARG102 | 0.79 | -40.99 | -40.2 | 27.16 | -13.04 |
| 4pox | THR168 | -1.14 | -8.77 | -9.91 | 4.57 | -5.34 |
| 4pox | SER169 | -0.60 | -6.62 | -7.22 | 5.54 | -1.69 |
