Binding information for 2pt9_ligand_2_0.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pt9_ligand_2_0.mol2 | 2pt9 | 1 | -5.91 | CCC[NH3+] | 4 |
Structure and binding mode of 2pt9_ligand_2_0.mol2(FDBF00025)
Important binding residues for 2pt9_ligand_2_0.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pt9 | LEU86 | -0.12 | -16.70 | -16.82 | 16.49 | -0.32 |
| 2pt9 | LEU94 | -0.67 | 0.66 | -0.01 | -0.45 | -0.46 |
| 2pt9 | GLU99 | -0.08 | -40.07 | -40.15 | 39.52 | -0.63 |
| 2pt9 | ASP127 | 1.71 | -56.44 | -54.73 | 44.79 | -9.93 |
| 2pt9 | ASP196 | 1.79 | -56.88 | -55.09 | 50.27 | -4.82 |
| 2pt9 | TYR264 | -0.35 | -12.09 | -12.44 | 12.04 | -0.40 |
