Binding information for 4std_ligand_frag_3.mol2(FDBF00879)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4std_ligand_frag_3.mol2 | 4std | 1 | -6.94 | c1ccc(cc1)Br | 7 |
Structure and binding mode of 4std_ligand_frag_3.mol2(FDBF00879)
Important binding residues for 4std_ligand_frag_3.mol2(FDBF00879)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4std | PHE53 | -0.88 | -0.61 | -1.49 | 0.66 | -0.84 |
| 4std | LEU54 | -0.65 | 0.49 | -0.16 | -0.46 | -0.62 |
| 4std | VAL70 | -0.28 | 0.11 | -0.17 | -0.18 | -0.35 |
| 4std | VAL75 | -1.20 | -0.10 | -1.3 | -0.27 | -1.58 |
| 4std | PHE162 | -1.27 | -0.20 | -1.47 | 0.19 | -1.28 |
| 4std | GLY165 | -0.50 | -0.08 | -0.58 | 0.03 | -0.55 |
| 4std | ARG166 | -0.75 | -0.51 | -1.26 | 0.62 | -0.64 |
| 4std | PHE169 | -0.40 | -0.21 | -0.61 | 0.22 | -0.39 |
