Binding information for 4piq_ligand_3_81.mol2(FDBF00032)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4piq_ligand_3_81.mol2 | 4piq | 1 | -5.74 | CNC(=O)CNC=O | 8 |
Structure and binding mode of 4piq_ligand_3_81.mol2(FDBF00032)
Important binding residues for 4piq_ligand_3_81.mol2(FDBF00032)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4piq | GLY2 | -0.62 | -1.68 | -2.3 | 0.84 | -1.46 |
| 4piq | SER3 | -1.01 | -2.66 | -3.67 | 1.59 | -2.08 |
| 4piq | ASN44 | -0.46 | -1.42 | -1.88 | 0.80 | -1.08 |
| 4piq | GLY52 | -0.22 | -1.89 | -2.11 | 1.06 | -1.05 |
| 4piq | VAL53 | -1.01 | -2.99 | -4 | 3.09 | -0.91 |
| 4piq | HIS54 | -0.60 | 0.05 | -0.55 | 0.16 | -0.39 |
| 4piq | TRP55 | -1.92 | 0.17 | -1.75 | 0.38 | -1.37 |
