Binding information for 1mkd_ligand_1_3.mol2(FDBF05121)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mkd_ligand_1_3.mol2 | 1mkd | 0.555556 | -5.41 | OC(F)F | 4 |
Structure and binding mode of 1mkd_ligand_1_3.mol2(FDBF05121)
Important binding residues for 1mkd_ligand_1_3.mol2(FDBF05121)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mkd | TRP429 | -0.52 | 0.48 | -0.04 | -0.52 | -0.56 |
| 1mkd | THR430 | -0.80 | -0.88 | -1.68 | -0.09 | -1.77 |
| 1mkd | ILE433 | -0.47 | -0.43 | -0.9 | 0.08 | -0.82 |
| 1mkd | GLN466 | -0.71 | -2.56 | -3.27 | 2.14 | -1.13 |
| 1mkd | PHE469 | -0.41 | -0.01 | -0.42 | 0.01 | -0.41 |
