Binding information for 4kqp_ligand_2_2.mol2(FDBF00026)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kqp_ligand_2_2.mol2 | 4kqp | 1 | -6.20 | CCC(=O)N | 5 |
Structure and binding mode of 4kqp_ligand_2_2.mol2(FDBF00026)
Important binding residues for 4kqp_ligand_2_2.mol2(FDBF00026)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kqp | ASP267 | -0.28 | -1.75 | -2.03 | 1.43 | -0.60 |
| 4kqp | PHE270 | -1.77 | -0.44 | -2.21 | 0.75 | -1.47 |
| 4kqp | PHE308 | -1.35 | -0.33 | -1.68 | 0.24 | -1.44 |
| 4kqp | SER325 | -0.55 | -1.59 | -2.14 | 1.14 | -1.01 |
| 4kqp | LYS373 | -0.23 | -11.42 | -11.65 | 9.53 | -2.11 |
| 4kqp | THR376 | -0.74 | -0.61 | -1.35 | 0.82 | -0.53 |
