Binding information for 4m3b_ligand_frag_5.mol2(FDBF01309)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3b_ligand_frag_5.mol2 | 4m3b | 1 | -5.97 | c1nc(sc1)C | 6 |
Structure and binding mode of 4m3b_ligand_frag_5.mol2(FDBF01309)
Important binding residues for 4m3b_ligand_frag_5.mol2(FDBF01309)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m3b | LEU87 | -0.74 | 0.04 | -0.7 | 0.08 | -0.62 |
| 4m3b | TRP103 | -1.88 | -0.04 | -1.92 | 0.33 | -1.59 |
| 4m3b | GLY106 | -0.57 | -1.01 | -1.58 | 0.39 | -1.18 |
| 4m3b | TYR148 | -1.07 | 0.47 | -0.6 | 0.28 | -0.32 |
| 4m3b | THR149 | -0.92 | 0.01 | -0.91 | -0.09 | -1.00 |
| 4m3b | VAL152 | -0.50 | -0.02 | -0.52 | -0.12 | -0.64 |
