Binding information for 2qpj_ligand_4_313.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qpj_ligand_4_313.mol2 | 2qpj | 1 | -7.54 | C(=O)(N)[C@H](Cc1ccccc1)C | 12 |
Structure and binding mode of 2qpj_ligand_4_313.mol2(FDBF00227)
Important binding residues for 2qpj_ligand_4_313.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qpj | PHE106 | -0.60 | 0.28 | -0.32 | -0.01 | -0.34 |
| 2qpj | ASN542 | -0.72 | -2.58 | -3.3 | 2.21 | -1.08 |
| 2qpj | MET579 | -0.33 | -0.29 | -0.62 | 0.28 | -0.34 |
| 2qpj | VAL580 | -1.30 | -0.31 | -1.61 | 0.08 | -1.53 |
| 2qpj | GLU646 | -0.32 | 4.48 | 4.16 | -6.88 | -2.72 |
| 2qpj | TRP693 | -1.08 | -0.33 | -1.41 | 0.87 | -0.54 |
| 2qpj | ARG717 | -0.78 | -11.55 | -12.33 | 8.00 | -4.33 |
