Binding information for 4kqp_ligand_1_2.mol2(FDBF00015)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kqp_ligand_1_2.mol2 | 4kqp | 1 | -5.96 | CC(=O)N | 4 |
Structure and binding mode of 4kqp_ligand_1_2.mol2(FDBF00015)
Important binding residues for 4kqp_ligand_1_2.mol2(FDBF00015)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kqp | ASP267 | -0.28 | -1.81 | -2.09 | 1.51 | -0.58 |
| 4kqp | PHE270 | -1.52 | -0.45 | -1.97 | 0.70 | -1.26 |
| 4kqp | PHE308 | -1.33 | -0.29 | -1.62 | 0.20 | -1.42 |
| 4kqp | SER325 | -0.51 | -1.60 | -2.11 | 1.16 | -0.95 |
| 4kqp | LYS373 | -0.21 | -11.07 | -11.28 | 9.21 | -2.08 |
| 4kqp | THR376 | -0.57 | -0.59 | -1.16 | 0.66 | -0.50 |
