Binding information for 3c56_ligand_2_0.mol2(FDBF07472)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c56_ligand_2_0.mol2 | 3c56 | 0.722222 | -6.07 | CCN(C=O)O | 6 |
Structure and binding mode of 3c56_ligand_2_0.mol2(FDBF07472)
Important binding residues for 3c56_ligand_2_0.mol2(FDBF07472)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c56 | ASP82 | 3.45 | -14.62 | -11.17 | 7.51 | -3.66 |
| 3c56 | HIS83 | -0.78 | -1.10 | -1.88 | 1.50 | -0.39 |
| 3c56 | HIS180 | -1.15 | -0.72 | -1.87 | 0.92 | -0.95 |
| 3c56 | HIS210 | -1.08 | 0.63 | -0.45 | -2.49 | -2.93 |
| 3c56 | GLY211 | -0.17 | -2.21 | -2.38 | 1.82 | -0.56 |
| 3c56 | ASN253 | -0.92 | -3.18 | -4.1 | 3.18 | -0.92 |
