Binding information for 1rd4_ligand_1_2.mol2(FDBF01634)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rd4_ligand_1_2.mol2 | 1rd4 | 0.982759 | -6.31 | c1ccnc(c1)N1CCN(CC1)C(=O)C | 15 |
Structure and binding mode of 1rd4_ligand_1_2.mol2(FDBF01634)
Important binding residues for 1rd4_ligand_1_2.mol2(FDBF01634)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rd4 | VAL130 | -0.67 | -0.06 | -0.73 | -0.04 | -0.77 |
| 1rd4 | LEU132 | -0.60 | 0.02 | -0.58 | -0.08 | -0.66 |
| 1rd4 | VAL233 | -0.41 | 0.01 | -0.4 | -0.14 | -0.55 |
| 1rd4 | ILE235 | -0.27 | 0.05 | -0.22 | -0.08 | -0.31 |
| 1rd4 | ILE255 | -1.10 | -0.28 | -1.38 | 0.85 | -0.52 |
| 1rd4 | LEU302 | -0.31 | 0.07 | -0.24 | -0.15 | -0.39 |
