Binding information for 1r1h_ligand_3_47.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1r1h_ligand_3_47.mol2 | 1r1h | 1 | -7.09 | C(Cc1ccccc1)C(=O)N | 11 |
Structure and binding mode of 1r1h_ligand_3_47.mol2(FDBF00227)
Important binding residues for 1r1h_ligand_3_47.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1r1h | ASN542 | -0.76 | -2.80 | -3.56 | 2.18 | -1.38 |
| 1r1h | ALA543 | -0.75 | -0.39 | -1.14 | 0.60 | -0.54 |
| 1r1h | MET579 | -0.52 | -0.50 | -1.02 | 0.54 | -0.49 |
| 1r1h | VAL580 | -1.51 | -0.35 | -1.86 | 0.01 | -1.85 |
| 1r1h | HIS583 | -1.51 | -0.27 | -1.78 | -0.15 | -1.93 |
| 1r1h | GLU646 | -0.31 | 4.41 | 4.1 | -5.63 | -1.52 |
| 1r1h | VAL692 | -0.30 | -0.02 | -0.32 | -0.03 | -0.35 |
| 1r1h | TRP693 | -1.02 | -0.40 | -1.42 | 0.85 | -0.56 |
| 1r1h | ARG717 | -0.79 | -15.03 | -15.82 | 10.12 | -5.70 |
