Binding information for 2o4s_ligand_4_1035.mol2(FDBF01142)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4s_ligand_4_1035.mol2 | 2o4s | 1 | -6.68 | C[C@@H](NC=O)Cc1ccccc1 | 12 |
Structure and binding mode of 2o4s_ligand_4_1035.mol2(FDBF01142)
Important binding residues for 2o4s_ligand_4_1035.mol2(FDBF01142)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4s | GLY27 | -0.88 | -2.21 | -3.09 | 2.21 | -0.87 |
| 2o4s | ALA28 | -0.59 | 0.31 | -0.28 | -0.08 | -0.36 |
| 2o4s | GLY49 | -0.46 | -0.77 | -1.23 | 0.93 | -0.31 |
| 2o4s | ILE50 | -0.80 | 0.11 | -0.69 | -0.09 | -0.78 |
| 2o4s | LEU23 | -0.60 | 0.64 | 0.04 | -0.38 | -0.33 |
| 2o4s | ILE50 | -0.66 | -0.97 | -1.63 | 0.79 | -0.84 |
| 2o4s | VAL82 | -1.48 | 0.01 | -1.47 | 0.05 | -1.41 |
| 2o4s | ILE84 | -0.70 | 0.11 | -0.59 | -0.21 | -0.80 |
