Binding information for 4rz1_ligand_5_618.mol2(FDBF01194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rz1_ligand_5_618.mol2 | 4rz1 | 0.595506 | -6.89 | C(=O)(NC)c1cccc(c1)OCC | 13 |
Structure and binding mode of 4rz1_ligand_5_618.mol2(FDBF01194)
Important binding residues for 4rz1_ligand_5_618.mol2(FDBF01194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rz1 | GLN13 | -1.35 | 0.06 | -1.29 | 0.21 | -1.07 |
| 4rz1 | VAL30 | -0.60 | 0.15 | -0.45 | -0.23 | -0.68 |
| 4rz1 | TYR75 | -1.17 | -0.63 | -1.8 | 0.78 | -1.01 |
| 4rz1 | PRO111 | -0.57 | 0.02 | -0.55 | 0.16 | -0.39 |
| 4rz1 | PHE112 | -0.42 | -0.10 | -0.52 | 0.17 | -0.35 |
| 4rz1 | ALA115 | -0.24 | -0.01 | -0.25 | -0.08 | -0.33 |
| 4rz1 | PHE117 | -1.55 | -0.34 | -1.89 | 0.49 | -1.40 |
