Binding information for 2pov_ligand.mol2(FDBF01278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pov_ligand.mol2 | 2pov | 0.392 | -7.37 | c1c(c(cc(c1S(=O)(=O)N)Cl)N)S(=O)(=O)N | 17 |
Structure and binding mode of 2pov_ligand.mol2(FDBF01278)
Important binding residues for 2pov_ligand.mol2(FDBF01278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pov | ASN67 | -0.70 | -0.08 | -0.78 | -0.28 | -1.06 |
| 2pov | GLN92 | -1.06 | 1.05 | -0.01 | -0.47 | -0.48 |
| 2pov | HIS96 | -0.58 | 1.59 | 1.01 | -1.41 | -0.39 |
| 2pov | GLU106 | -0.21 | 0.11 | -0.1 | -1.50 | -1.59 |
| 2pov | HIS119 | -1.20 | 2.64 | 1.44 | -5.54 | -4.11 |
| 2pov | VAL121 | -1.51 | 0.04 | -1.47 | -0.15 | -1.61 |
| 2pov | VAL143 | -0.87 | -0.38 | -1.25 | 0.30 | -0.95 |
| 2pov | LEU198 | -1.62 | -0.53 | -2.15 | 0.72 | -1.43 |
| 2pov | THR199 | 0.10 | -3.06 | -2.96 | 0.17 | -2.79 |
| 2pov | THR200 | -1.87 | -0.35 | -2.22 | 1.36 | -0.86 |
| 2pov | VAL207 | -0.37 | -0.13 | -0.5 | 0.12 | -0.38 |
| 2pov | TRP209 | -0.90 | 1.00 | 0.1 | -1.03 | -0.93 |
