Binding information for 1r1h_ligand_4_56.mol2(FDBF00227)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1r1h_ligand_4_56.mol2 | 1r1h | 1 | -7.40 | C[C@@H](Cc1ccccc1)C(=O)N | 12 |
Structure and binding mode of 1r1h_ligand_4_56.mol2(FDBF00227)
Important binding residues for 1r1h_ligand_4_56.mol2(FDBF00227)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1r1h | ASN542 | -0.13 | -2.60 | -2.73 | 2.27 | -0.46 |
| 1r1h | MET579 | -0.53 | -0.51 | -1.04 | 0.56 | -0.48 |
| 1r1h | VAL580 | -1.55 | -0.34 | -1.89 | 0.05 | -1.84 |
| 1r1h | HIS583 | -1.65 | -0.31 | -1.96 | -0.24 | -2.20 |
| 1r1h | GLU646 | -0.35 | 4.24 | 3.89 | -6.21 | -2.32 |
| 1r1h | VAL692 | -0.30 | -0.01 | -0.31 | -0.03 | -0.35 |
| 1r1h | TRP693 | -1.02 | -0.38 | -1.4 | 0.83 | -0.57 |
| 1r1h | ARG717 | -0.79 | -14.62 | -15.41 | 10.13 | -5.28 |
