Binding information for 4mc1_ligand_3_52.mol2(FDBF02928)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mc1_ligand_3_52.mol2 | 4mc1 | 0.909091 | -6.68 | C(NC(=O)O)Cc1ccccc1 | 12 |
Structure and binding mode of 4mc1_ligand_3_52.mol2(FDBF02928)
Important binding residues for 4mc1_ligand_3_52.mol2(FDBF02928)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mc1 | LEU23 | -0.59 | -14.14 | -14.73 | 14.14 | -0.60 |
| 4mc1 | ILE50 | -0.54 | -0.86 | -1.4 | 0.51 | -0.89 |
| 4mc1 | PRO81 | -0.61 | -1.20 | -1.81 | 1.16 | -0.65 |
| 4mc1 | VAL82 | -1.03 | 0.29 | -0.74 | -0.31 | -1.05 |
| 4mc1 | ILE84 | -0.86 | -0.50 | -1.36 | 0.37 | -0.99 |
| 4mc1 | GLY27 | -1.07 | 1.01 | -0.06 | -0.59 | -0.66 |
| 4mc1 | ALA28 | -0.92 | -3.38 | -4.3 | 2.65 | -1.65 |
| 4mc1 | ILE47 | -0.12 | -1.45 | -1.57 | 1.22 | -0.35 |
| 4mc1 | GLY49 | -1.16 | -3.16 | -4.32 | 2.51 | -1.80 |
| 4mc1 | ILE50 | -1.11 | -1.13 | -2.24 | 1.38 | -0.86 |
