Binding information for 1yw2_ligand_1_5.mol2(FDBF02504)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yw2_ligand_1_5.mol2 | 1yw2 | 0.291667 | -5.76 | O=C1N=CCC=N1 | 7 |
Structure and binding mode of 1yw2_ligand_1_5.mol2(FDBF02504)
Important binding residues for 1yw2_ligand_1_5.mol2(FDBF02504)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yw2 | VAL1038 | -0.39 | 0.08 | -0.31 | -0.13 | -0.44 |
| 1yw2 | ALA1051 | -0.93 | -0.15 | -1.08 | 0.24 | -0.85 |
| 1yw2 | THR1106 | -0.58 | 0.22 | -0.36 | -0.14 | -0.50 |
| 1yw2 | LEU1108 | -1.22 | -1.54 | -2.76 | 1.12 | -1.64 |
| 1yw2 | MET1109 | -0.58 | -2.86 | -3.44 | 2.15 | -1.29 |
| 1yw2 | GLY1110 | -0.42 | -2.38 | -2.8 | 1.83 | -0.98 |
| 1yw2 | ALA1157 | -0.37 | -0.29 | -0.66 | 0.29 | -0.37 |
