Binding information for 4q2k_ligand_2_3.mol2(FDBF07659)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q2k_ligand_2_3.mol2 | 4q2k | 1 | -5.39 | C(=N\[C@H](C=O)C)\O | 7 |
Structure and binding mode of 4q2k_ligand_2_3.mol2(FDBF07659)
Important binding residues for 4q2k_ligand_2_3.mol2(FDBF07659)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q2k | MET192 | -1.34 | -0.57 | -1.91 | 0.48 | -1.43 |
| 4q2k | GLY193 | -0.41 | -1.89 | -2.3 | 0.95 | -1.35 |
| 4q2k | ASP194 | -0.79 | 0.84 | 0.05 | -1.01 | -0.97 |
| 4q2k | VAL213 | -0.39 | 0.01 | -0.38 | -0.25 | -0.62 |
| 4q2k | TRP215 | -0.76 | 0.25 | -0.51 | -0.11 | -0.62 |
