Binding information for 2r4b_ligand_frag_0.mol2(FDBF00378)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r4b_ligand_frag_0.mol2 | 2r4b | 1 | -6.77 | Fc1ccccc1 | 7 |
Structure and binding mode of 2r4b_ligand_frag_0.mol2(FDBF00378)
Important binding residues for 2r4b_ligand_frag_0.mol2(FDBF00378)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r4b | MET772 | -1.68 | 0.42 | -1.26 | -0.07 | -1.33 |
| 2r4b | VAL781 | -0.71 | -0.46 | -1.17 | 0.45 | -0.73 |
| 2r4b | ARG782 | -0.36 | -0.57 | -0.93 | 0.51 | -0.42 |
| 2r4b | LEU783 | -0.97 | 0.02 | -0.95 | 0.08 | -0.88 |
| 2r4b | LEU794 | -0.45 | -0.06 | -0.51 | 0.01 | -0.50 |
| 2r4b | ASP861 | -0.73 | -1.44 | -2.17 | 1.75 | -0.41 |
| 2r4b | PHE862 | -1.44 | -1.00 | -2.44 | 1.40 | -1.04 |
| 2r4b | LEU864 | -0.41 | 0.20 | -0.21 | -0.13 | -0.34 |
