Binding information for 2pj6_ligand_2_24.mol2(FDBF01628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj6_ligand_2_24.mol2 | 2pj6 | 1 | -6.05 | [S](O)(O)NCC(C)C | 8 |
Structure and binding mode of 2pj6_ligand_2_24.mol2(FDBF01628)
Important binding residues for 2pj6_ligand_2_24.mol2(FDBF01628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj6 | HIS69 | -0.23 | -18.45 | -18.68 | 17.48 | -1.21 |
| 2pj6 | GLU72 | -0.49 | -43.13 | -43.62 | 41.32 | -2.30 |
| 2pj6 | HIS196 | -0.20 | -0.63 | -0.83 | 0.04 | -0.79 |
| 2pj6 | SER197 | -0.69 | -2.66 | -3.35 | 2.64 | -0.71 |
| 2pj6 | ILE247 | -0.42 | 0.80 | 0.38 | -0.87 | -0.49 |
| 2pj6 | TYR248 | -0.85 | -4.41 | -5.26 | 3.40 | -1.86 |
| 2pj6 | PHE279 | -0.52 | -13.00 | -13.52 | 12.82 | -0.69 |
