Binding information for 2pj6_ligand_3_36.mol2(FDBF02158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj6_ligand_3_36.mol2 | 2pj6 | 1 | -5.62 | C(S(=O)(=O)NC)C | 7 |
Structure and binding mode of 2pj6_ligand_3_36.mol2(FDBF02158)
Important binding residues for 2pj6_ligand_3_36.mol2(FDBF02158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pj6 | HIS69 | -0.27 | 0.62 | 0.35 | -1.09 | -0.73 |
| 2pj6 | ARG71 | -0.73 | -7.82 | -8.55 | 7.38 | -1.17 |
| 2pj6 | GLU72 | -0.35 | 0.16 | -0.19 | -0.80 | -0.99 |
| 2pj6 | HIS196 | -0.11 | -0.09 | -0.2 | -0.36 | -0.56 |
| 2pj6 | PHE279 | -0.53 | 0.59 | 0.06 | -0.61 | -0.55 |
