Binding information for 4g1f_ligand_frag_2.mol2(FDBF00879)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4g1f_ligand_frag_2.mol2 | 4g1f | 1 | -6.92 | c1ccccc1Br | 7 |
Structure and binding mode of 4g1f_ligand_frag_2.mol2(FDBF00879)
Important binding residues for 4g1f_ligand_frag_2.mol2(FDBF00879)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4g1f | ARG125 | -0.33 | -1.31 | -1.64 | 1.23 | -0.41 |
| 4g1f | SER630 | -0.94 | -0.95 | -1.89 | 0.86 | -1.03 |
| 4g1f | TYR631 | -0.85 | -0.17 | -1.02 | 0.40 | -0.61 |
| 4g1f | TYR666 | -0.75 | -0.25 | -1 | 0.43 | -0.57 |
| 4g1f | HIS740 | -0.82 | 0.16 | -0.66 | 0.28 | -0.39 |
