Binding information for 4q2k_ligand_1_1.mol2(FDBF07662)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q2k_ligand_1_1.mol2 | 4q2k | 0.5 | -4.98 | C(=N\CC=O)\O | 6 |
Structure and binding mode of 4q2k_ligand_1_1.mol2(FDBF07662)
Important binding residues for 4q2k_ligand_1_1.mol2(FDBF07662)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q2k | MET192 | -1.07 | -0.44 | -1.51 | 0.29 | -1.22 |
| 4q2k | GLY193 | -0.32 | -1.88 | -2.2 | 0.91 | -1.28 |
| 4q2k | ASP194 | -0.49 | 0.92 | 0.43 | -1.20 | -0.77 |
| 4q2k | VAL213 | -0.22 | -0.04 | -0.26 | -0.18 | -0.43 |
| 4q2k | TRP215 | -0.64 | 0.27 | -0.37 | -0.15 | -0.52 |
