Binding information for 3m6p_ligand_3_45.mol2(FDBF00026)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m6p_ligand_3_45.mol2 | 3m6p | 1 | -6.17 | C(C(=O)N)(C)C | 6 |
Structure and binding mode of 3m6p_ligand_3_45.mol2(FDBF00026)
Important binding residues for 3m6p_ligand_3_45.mol2(FDBF00026)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m6p | GLY41 | -0.36 | -2.46 | -2.82 | 1.16 | -1.66 |
| 3m6p | ILE42 | -0.66 | -2.88 | -3.54 | 1.32 | -2.22 |
| 3m6p | GLY90 | -0.65 | -1.50 | -2.15 | 1.40 | -0.75 |
| 3m6p | HIS133 | -0.83 | -0.18 | -1.01 | 0.04 | -0.97 |
