Binding information for 2pt9_ligand_1_0.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pt9_ligand_1_0.mol2 | 2pt9 | 1 | -5.76 | CC[NH3+] | 3 |
Structure and binding mode of 2pt9_ligand_1_0.mol2(FDBF00040)
Important binding residues for 2pt9_ligand_1_0.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pt9 | GLN93 | -0.62 | -0.26 | -0.88 | 0.47 | -0.41 |
| 2pt9 | LEU94 | -0.53 | 0.67 | 0.14 | -0.47 | -0.32 |
| 2pt9 | GLU99 | -0.07 | -40.12 | -40.19 | 39.58 | -0.61 |
| 2pt9 | ASP127 | 1.77 | -56.39 | -54.62 | 44.89 | -9.73 |
| 2pt9 | ASP196 | 1.42 | -57.18 | -55.76 | 50.51 | -5.24 |
| 2pt9 | TYR264 | -0.31 | -12.06 | -12.37 | 11.97 | -0.40 |
