Binding information for 1rhr_ligand_frag_1.mol2(FDBF03864)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rhr_ligand_frag_1.mol2 | 1rhr | 0.777778 | -5.50 | C=CC(=O)OC | 6 |
Structure and binding mode of 1rhr_ligand_frag_1.mol2(FDBF03864)
Important binding residues for 1rhr_ligand_frag_1.mol2(FDBF03864)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rhr | TRP340 | -0.66 | 0.18 | -0.48 | 0.11 | -0.38 |
| 1rhr | ASN342 | -0.45 | -0.24 | -0.69 | 0.36 | -0.33 |
| 1rhr | SER381A | -1.08 | -0.21 | -1.29 | 0.28 | -1.01 |
| 1rhr | PHE381B | -1.05 | -0.68 | -1.73 | 1.01 | -0.72 |
