Binding information for 2qpj_ligand_3_164.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qpj_ligand_3_164.mol2 | 2qpj | 1 | -7.22 | C(=O)(N)CCc1ccccc1 | 11 |
Structure and binding mode of 2qpj_ligand_3_164.mol2(FDBF00227)
Important binding residues for 2qpj_ligand_3_164.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qpj | PHE106 | -0.59 | 0.34 | -0.25 | -0.07 | -0.32 |
| 2qpj | ASN542 | -0.79 | -2.76 | -3.55 | 2.19 | -1.35 |
| 2qpj | ALA543 | -0.74 | -0.42 | -1.16 | 0.60 | -0.56 |
| 2qpj | MET579 | -0.32 | -0.29 | -0.61 | 0.28 | -0.34 |
| 2qpj | VAL580 | -1.27 | -0.32 | -1.59 | 0.05 | -1.54 |
| 2qpj | GLU646 | -0.27 | 4.68 | 4.41 | -6.12 | -1.71 |
| 2qpj | TRP693 | -1.06 | -0.37 | -1.43 | 0.90 | -0.53 |
| 2qpj | ARG717 | -0.78 | -11.93 | -12.71 | 7.93 | -4.78 |
