Binding information for 2pvw_ligand_2_1.mol2(FDBF00047)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pvw_ligand_2_1.mol2 | 2pvw | 1 | -6.23 | CC(C(=O)O)C | 6 |
Structure and binding mode of 2pvw_ligand_2_1.mol2(FDBF00047)
Important binding residues for 2pvw_ligand_2_1.mol2(FDBF00047)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pvw | PHE209 | -0.47 | -23.82 | -24.29 | 23.66 | -0.63 |
| 2pvw | ARG210 | 0.38 | -49.45 | -49.07 | 40.91 | -8.16 |
| 2pvw | GLY256 | -0.12 | -2.96 | -3.08 | 2.59 | -0.49 |
| 2pvw | ASP387 | -0.12 | 8.91 | 8.79 | -10.42 | -1.62 |
| 2pvw | GLU425 | -0.88 | 33.38 | 32.5 | -33.30 | -0.79 |
| 2pvw | LEU428 | -0.40 | -0.94 | -1.34 | 0.91 | -0.43 |
| 2pvw | ASP453 | -0.08 | 5.17 | 5.09 | -5.62 | -0.53 |
| 2pvw | ASN519 | -0.39 | -1.92 | -2.31 | 1.67 | -0.64 |
| 2pvw | HIS553 | -0.30 | 12.88 | 12.58 | -13.28 | -0.70 |
| 2pvw | TYR700 | 1.18 | 3.95 | 5.13 | -6.94 | -1.81 |
