Binding information for 4wcu_ligand_3_36.mol2(FDBF00184)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wcu_ligand_3_36.mol2 | 4wcu | 1 | -6.59 | CC(=O)NCc1ccccc1 | 11 |
Structure and binding mode of 4wcu_ligand_3_36.mol2(FDBF00184)
Important binding residues for 4wcu_ligand_3_36.mol2(FDBF00184)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wcu | MET273 | -0.92 | 0.05 | -0.87 | 0.11 | -0.76 |
| 4wcu | PHE340 | -0.55 | -0.31 | -0.86 | 0.54 | -0.32 |
| 4wcu | MET357 | -0.93 | -0.26 | -1.19 | 0.47 | -0.73 |
| 4wcu | PHE372 | -1.51 | -0.81 | -2.32 | 0.51 | -1.81 |
| 4wcu | ILE376 | -0.76 | -0.18 | -0.94 | 0.13 | -0.82 |
| 4wcu | PHE432 | -1.19 | -2.18 | -3.37 | 2.51 | -0.86 |
| 4wcu | GLN433 | -0.89 | -0.86 | -1.75 | 0.69 | -1.06 |
| 4wcu | LEU436 | -0.63 | 0.44 | -0.19 | -0.29 | -0.47 |
