Binding information for 2pjb_ligand_3_252.mol2(FDBF02158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pjb_ligand_3_252.mol2 | 2pjb | 1 | -5.40 | C(S(=O)(=O)NC)C | 7 |
Structure and binding mode of 2pjb_ligand_3_252.mol2(FDBF02158)
Important binding residues for 2pjb_ligand_3_252.mol2(FDBF02158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pjb | HIS69 | -0.23 | 0.49 | 0.26 | -0.88 | -0.62 |
| 2pjb | ARG71 | -0.53 | -7.09 | -7.62 | 6.04 | -1.59 |
| 2pjb | GLU72 | -0.33 | -0.04 | -0.37 | -0.56 | -0.93 |
| 2pjb | HIS196 | -0.11 | -0.05 | -0.16 | -0.37 | -0.53 |
