Binding information for 4x6n_ligand_3_40.mol2(FDBF01818)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6n_ligand_3_40.mol2 | 4x6n | 0.371429 | -5.80 | C(=O)(NCC)NC | 7 |
Structure and binding mode of 4x6n_ligand_3_40.mol2(FDBF01818)
Important binding residues for 4x6n_ligand_3_40.mol2(FDBF01818)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6n | HIS57 | -0.60 | -0.48 | -1.08 | 0.75 | -0.34 |
| 4x6n | LYS192 | -1.16 | -2.02 | -3.18 | 0.82 | -2.36 |
| 4x6n | GLY193 | 0.03 | -3.31 | -3.28 | 1.36 | -1.92 |
| 4x6n | ASP194 | -0.61 | 1.07 | 0.46 | -1.43 | -0.97 |
| 4x6n | SER195 | -0.90 | -3.53 | -4.43 | 3.14 | -1.29 |
| 4x6n | THR213 | -0.26 | 0.07 | -0.19 | -0.16 | -0.35 |
