Binding information for 4b85_ligand_2_0.mol2(FDBF00473)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b85_ligand_2_0.mol2 | 4b85 | 0.434343 | -6.97 | c1(ccc(cc1)Cl)S(=O)(=O)NC | 12 |
Structure and binding mode of 4b85_ligand_2_0.mol2(FDBF00473)
Important binding residues for 4b85_ligand_2_0.mol2(FDBF00473)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b85 | TRP86 | -0.50 | 0.34 | -0.16 | -0.24 | -0.41 |
| 4b85 | GLY121 | -0.85 | -2.61 | -3.46 | 1.32 | -2.14 |
| 4b85 | PHE338 | -2.13 | -0.49 | -2.62 | 1.06 | -1.56 |
| 4b85 | HIS447 | -0.47 | -1.82 | -2.29 | 1.53 | -0.76 |
