Binding information for 1std_ligand_frag_3.mol2(FDBF00879)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1std_ligand_frag_3.mol2 | 1std | 1 | -6.96 | c1ccc(cc1)Br | 7 |
Structure and binding mode of 1std_ligand_frag_3.mol2(FDBF00879)
Important binding residues for 1std_ligand_frag_3.mol2(FDBF00879)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1std | PHE53 | -0.87 | -0.08 | -0.95 | 0.27 | -0.68 |
| 1std | VAL70 | -0.37 | 0.11 | -0.26 | -0.17 | -0.43 |
| 1std | VAL75 | -1.33 | -0.11 | -1.44 | -0.23 | -1.67 |
| 1std | PHE158 | -0.66 | -0.05 | -0.71 | 0.13 | -0.58 |
| 1std | PHE162 | -1.43 | -0.09 | -1.52 | 0.23 | -1.30 |
| 1std | GLY165 | -0.40 | -0.16 | -0.56 | 0.05 | -0.50 |
| 1std | ARG166 | -0.56 | -0.61 | -1.17 | 0.69 | -0.48 |
| 1std | PHE169 | -0.34 | -0.17 | -0.51 | 0.20 | -0.32 |
