Binding information for 1mkd_ligand_1_0.mol2(FDBF01829)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mkd_ligand_1_0.mol2 | 1mkd | 0.494737 | -7.03 | c1(ccccc1)c1n[nH]c(=O)cc1 | 13 |
Structure and binding mode of 1mkd_ligand_1_0.mol2(FDBF01829)
Important binding residues for 1mkd_ligand_1_0.mol2(FDBF01829)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mkd | MET370 | -0.80 | -0.93 | -1.73 | 0.75 | -0.97 |
| 1mkd | LEU416 | -0.42 | 0.04 | -0.38 | -0.07 | -0.45 |
| 1mkd | ILE433 | -1.47 | 0.07 | -1.4 | -0.38 | -1.77 |
| 1mkd | PHE437 | -0.92 | 0.05 | -0.87 | 0.17 | -0.69 |
| 1mkd | PHE469 | -2.14 | 0.56 | -1.58 | 0.18 | -1.39 |
