Binding information for 2irz_ligand_1_5.mol2(FDBF00208)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2irz_ligand_1_5.mol2 | 2irz | 1 | -6.04 | CC([NH3+])C | 4 |
Structure and binding mode of 2irz_ligand_1_5.mol2(FDBF00208)
Important binding residues for 2irz_ligand_1_5.mol2(FDBF00208)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2irz | ASP32 | 1.89 | -54.59 | -52.7 | 47.21 | -5.49 |
| 2irz | SER35 | -0.53 | 1.33 | 0.8 | -1.34 | -0.54 |
| 2irz | TYR71 | -1.02 | 1.26 | 0.24 | -1.25 | -1.01 |
| 2irz | ASP228 | -0.03 | -52.67 | -52.7 | 44.88 | -7.81 |
| 2irz | THR231 | -0.42 | 0.94 | 0.52 | -1.09 | -0.56 |
