Binding information for 1qbv_ligand_3_46.mol2(FDBF00035)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qbv_ligand_3_46.mol2 | 1qbv | 1 | -6.57 | CCNC(=O)[C@H]1N(C=O)CCC1 | 12 |
Structure and binding mode of 1qbv_ligand_3_46.mol2(FDBF00035)
Important binding residues for 1qbv_ligand_3_46.mol2(FDBF00035)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qbv | HIS57 | -1.65 | 1.24 | -0.41 | -0.92 | -1.33 |
| 1qbv | TYR60A | -0.86 | -0.26 | -1.12 | 0.66 | -0.46 |
| 1qbv | TRP60D | -1.41 | -0.59 | -2 | 0.88 | -1.12 |
| 1qbv | LEU99 | -0.78 | 0.08 | -0.7 | -0.12 | -0.82 |
| 1qbv | VAL213 | -0.33 | -0.16 | -0.49 | 0.16 | -0.33 |
| 1qbv | SER214 | -0.90 | -3.12 | -4.02 | 2.82 | -1.20 |
| 1qbv | TRP215 | -1.86 | -1.84 | -3.7 | 1.27 | -2.43 |
| 1qbv | GLY216 | -0.62 | -0.00 | -0.62 | 0.10 | -0.53 |
