Binding information for 4ir6_ligand_frag_0.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ir6_ligand_frag_0.mol2 | 4ir6 | 0.942857 | -6.88 | CC(=O)[C@H]1CC[C@@H]2CCCC[N@@H+]12 | 12 |
Structure and binding mode of 4ir6_ligand_frag_0.mol2(FDBF01111)
Important binding residues for 4ir6_ligand_frag_0.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ir6 | PHE1889 | -0.70 | -0.12 | -0.82 | 0.10 | -0.72 |
| 4ir6 | VAL1893 | -1.53 | -0.33 | -1.86 | 0.07 | -1.79 |
| 4ir6 | VAL1898 | -1.14 | 0.12 | -1.02 | -0.33 | -1.35 |
| 4ir6 | CYS1940 | -0.46 | 0.29 | -0.17 | -0.34 | -0.51 |
| 4ir6 | PHE1943 | -0.75 | -0.24 | -0.99 | 0.50 | -0.49 |
| 4ir6 | ASN1944 | -0.75 | -1.38 | -2.13 | 0.47 | -1.65 |
| 4ir6 | ILE1950 | -1.76 | -0.96 | -2.72 | 1.35 | -1.36 |
