Binding information for 1h3c_ligand_frag_11.mol2(FDBF00879)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1h3c_ligand_frag_11.mol2 | 1h3c | 1 | -6.92 | c1ccc(cc1)Br | 7 |
Structure and binding mode of 1h3c_ligand_frag_11.mol2(FDBF00879)
Important binding residues for 1h3c_ligand_frag_11.mol2(FDBF00879)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1h3c | PHE129 | -1.00 | 0.07 | -0.93 | 0.13 | -0.80 |
| 1h3c | TRP169 | -1.24 | -0.89 | -2.13 | 1.02 | -1.11 |
| 1h3c | ALA170 | -1.04 | -0.13 | -1.17 | 0.21 | -0.96 |
| 1h3c | THR173 | -0.33 | -0.69 | -1.02 | 0.21 | -0.82 |
| 1h3c | PRO263 | -0.58 | 0.30 | -0.28 | -0.38 | -0.66 |
| 1h3c | PHE437 | -0.79 | -0.47 | -1.26 | 0.85 | -0.41 |
| 1h3c | VAL440 | -0.49 | -0.01 | -0.5 | 0.01 | -0.49 |
| 1h3c | PHE601 | -0.64 | -0.34 | -0.98 | 0.60 | -0.39 |
