Binding information for 4ir5_ligand_frag_0.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ir5_ligand_frag_0.mol2 | 4ir5 | 0.942857 | -6.97 | CC(=O)[C@H]1CC[C@@H]2CCCC[N@@H+]12 | 12 |
Structure and binding mode of 4ir5_ligand_frag_0.mol2(FDBF01111)
Important binding residues for 4ir5_ligand_frag_0.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ir5 | PHE1889 | -0.68 | -0.11 | -0.79 | 0.12 | -0.68 |
| 4ir5 | VAL1893 | -1.49 | -0.30 | -1.79 | 0.02 | -1.76 |
| 4ir5 | VAL1898 | -1.22 | 0.08 | -1.14 | -0.28 | -1.42 |
| 4ir5 | CYS1940 | -0.48 | 0.22 | -0.26 | -0.29 | -0.55 |
| 4ir5 | PHE1943 | -0.79 | -0.21 | -1 | 0.54 | -0.47 |
| 4ir5 | ASN1944 | -0.85 | -2.98 | -3.83 | 1.97 | -1.87 |
| 4ir5 | ILE1950 | -1.62 | -0.82 | -2.44 | 1.09 | -1.35 |
