Binding information for 3cyx_ligand_5_853.mol2(FDBF02783)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyx_ligand_5_853.mol2 | 3cyx | 1 | -6.12 | C[C@H](CNC(=O)CC)O | 9 |
Structure and binding mode of 3cyx_ligand_5_853.mol2(FDBF02783)
Important binding residues for 3cyx_ligand_5_853.mol2(FDBF02783)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cyx | GLY27 | -1.03 | -1.91 | -2.94 | 0.31 | -2.63 |
| 3cyx | ILE47 | -0.28 | 0.08 | -0.2 | -0.12 | -0.32 |
| 3cyx | GLY49 | -0.50 | -1.08 | -1.58 | 0.85 | -0.74 |
| 3cyx | ILE84 | -0.30 | -0.01 | -0.31 | -0.17 | -0.49 |
| 3cyx | GLY27 | -0.54 | 0.33 | -0.21 | -0.92 | -1.13 |
| 3cyx | ALA28 | -0.50 | 0.06 | -0.44 | -0.02 | -0.46 |
| 3cyx | VAL50 | -0.80 | -0.89 | -1.69 | 0.64 | -1.06 |
| 3cyx | ILE84 | -0.26 | 0.15 | -0.11 | -0.28 | -0.39 |
