Binding information for 4d1c_ligand_frag_2.mol2(FDBF00879)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d1c_ligand_frag_2.mol2 | 4d1c | 1 | -6.94 | c1cccc(c1)Br | 7 |
Structure and binding mode of 4d1c_ligand_frag_2.mol2(FDBF00879)
Important binding residues for 4d1c_ligand_frag_2.mol2(FDBF00879)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d1c | GLN42 | -0.95 | -1.36 | -2.31 | 1.67 | -0.64 |
| 4d1c | ALA44 | -0.68 | 0.32 | -0.36 | -0.19 | -0.55 |
| 4d1c | ILE45 | -0.85 | -0.05 | -0.9 | 0.02 | -0.88 |
| 4d1c | TRP117 | -0.63 | -0.21 | -0.84 | 0.38 | -0.46 |
| 4d1c | PHE216 | -0.58 | -0.19 | -0.77 | 0.37 | -0.40 |
| 4d1c | GLY219 | -0.89 | -0.23 | -1.12 | 0.45 | -0.67 |
| 4d1c | TRP220 | -0.69 | -0.60 | -1.29 | 0.90 | -0.40 |
| 4d1c | LEU363 | -0.62 | 0.22 | -0.4 | -0.16 | -0.56 |
