Binding information for 3hpt_ligand_frag_4.mol2(FDBF00379)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hpt_ligand_frag_4.mol2 | 3hpt | 0.681818 | -7.13 | c1ccc2c(c1)cc(o2)C | 10 |
Structure and binding mode of 3hpt_ligand_frag_4.mol2(FDBF00379)
Important binding residues for 3hpt_ligand_frag_4.mol2(FDBF00379)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hpt | ALA190 | -1.01 | -0.47 | -1.48 | 0.37 | -1.11 |
| 3hpt | CYS191 | -1.47 | 0.14 | -1.33 | -0.01 | -1.35 |
| 3hpt | GLN192 | -0.92 | 0.43 | -0.49 | -0.12 | -0.61 |
| 3hpt | ASP194 | -0.26 | 0.79 | 0.53 | -0.87 | -0.34 |
| 3hpt | VAL213 | -0.14 | -0.22 | -0.36 | -0.19 | -0.55 |
| 3hpt | SER214 | -0.67 | -0.35 | -1.02 | 0.16 | -0.85 |
| 3hpt | TRP215 | -1.90 | -0.24 | -2.14 | 0.44 | -1.70 |
| 3hpt | GLY216 | -1.33 | 0.43 | -0.9 | 0.32 | -0.58 |
| 3hpt | CYS220 | -0.58 | 0.63 | 0.05 | -1.46 | -1.41 |
| 3hpt | ILE227 | -0.71 | -0.02 | -0.73 | 0.05 | -0.69 |
| 3hpt | TYR228 | -0.98 | -0.13 | -1.11 | 0.23 | -0.87 |
