Binding information for 4rz1_ligand_3_58.mol2(FDBF02227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rz1_ligand_3_58.mol2 | 4rz1 | 0.692308 | -6.14 | C1[C@H]([C@@H](C[NH2+]1)OC(=O)NC)C | 11 |
Structure and binding mode of 4rz1_ligand_3_58.mol2(FDBF02227)
Important binding residues for 4rz1_ligand_3_58.mol2(FDBF02227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rz1 | ASP32 | 0.39 | -54.55 | -54.16 | 49.37 | -4.79 |
| 4rz1 | SER35 | -0.47 | 1.91 | 1.44 | -1.90 | -0.46 |
| 4rz1 | TYR75 | -1.92 | -0.40 | -2.32 | -0.17 | -2.49 |
| 4rz1 | SER76 | -0.52 | -0.76 | -1.28 | 0.24 | -1.04 |
| 4rz1 | ASP215 | -0.99 | -52.18 | -53.17 | 50.74 | -2.44 |
| 4rz1 | ALA218 | -0.50 | 0.04 | -0.46 | -0.32 | -0.78 |
