Binding information for 2o4s_ligand_6_3626.mol2(FDBF01158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2o4s_ligand_6_3626.mol2 | 2o4s | 1 | -6.24 | CC(=O)N[C@H](C[C@H](O)C)C | 10 |
Structure and binding mode of 2o4s_ligand_6_3626.mol2(FDBF01158)
Important binding residues for 2o4s_ligand_6_3626.mol2(FDBF01158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2o4s | GLY27 | -1.21 | -2.23 | -3.44 | 1.61 | -1.84 |
| 2o4s | ALA28 | -1.04 | 0.40 | -0.64 | 0.06 | -0.58 |
| 2o4s | GLY49 | -0.28 | -0.73 | -1.01 | 0.61 | -0.40 |
| 2o4s | ILE50 | -0.40 | 0.13 | -0.27 | -0.14 | -0.41 |
| 2o4s | ILE84 | -0.31 | -0.03 | -0.34 | -0.12 | -0.46 |
| 2o4s | GLY27 | -0.61 | 0.15 | -0.46 | -1.48 | -1.93 |
| 2o4s | ILE50 | -0.82 | -0.87 | -1.69 | 0.69 | -1.00 |
| 2o4s | VAL82 | -0.41 | 0.05 | -0.36 | -0.03 | -0.39 |
| 2o4s | ILE84 | -0.60 | 0.16 | -0.44 | -0.35 | -0.78 |
