Binding information for 2qpj_ligand_3_108.mol2(FDBF00026)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qpj_ligand_3_108.mol2 | 2qpj | 1 | -6.18 | C(=O)(N)C(C)C | 6 |
Structure and binding mode of 2qpj_ligand_3_108.mol2(FDBF00026)
Important binding residues for 2qpj_ligand_3_108.mol2(FDBF00026)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qpj | ASN542 | -0.56 | -2.51 | -3.07 | 2.17 | -0.90 |
| 2qpj | VAL580 | -0.41 | 0.03 | -0.38 | 0.04 | -0.35 |
| 2qpj | GLU646 | -0.28 | 4.10 | 3.82 | -6.44 | -2.62 |
| 2qpj | ARG717 | -0.13 | -10.12 | -10.25 | 7.24 | -3.00 |
