Binding information for 3frz_ligand_frag_3.mol2(FDBF01245)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3frz_ligand_frag_3.mol2 | 3frz | 1 | -6.49 | C1CCCC1 | 5 |
Structure and binding mode of 3frz_ligand_frag_3.mol2(FDBF01245)
Important binding residues for 3frz_ligand_frag_3.mol2(FDBF01245)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3frz | LEU419 | -1.14 | -0.08 | -1.22 | 0.26 | -0.96 |
| 3frz | ARG422 | -1.78 | 0.08 | -1.7 | 0.76 | -0.94 |
| 3frz | MET423 | -0.90 | 0.00 | -0.9 | 0.01 | -0.89 |
| 3frz | TYR477 | -0.69 | -0.01 | -0.7 | 0.07 | -0.63 |
| 3frz | LEU497 | -0.31 | 0.00 | -0.31 | -0.01 | -0.31 |
| 3frz | TRP528 | -1.91 | 0.01 | -1.9 | 0.42 | -1.48 |
