Binding information for 2p4j_ligand_3_342.mol2(FDBF01785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2p4j_ligand_3_342.mol2 | 2p4j | 1 | -6.39 | C(C(C)C)CCO | 7 |
Structure and binding mode of 2p4j_ligand_3_342.mol2(FDBF01785)
Important binding residues for 2p4j_ligand_3_342.mol2(FDBF01785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2p4j | GLY34 | -0.29 | 0.12 | -0.17 | -0.62 | -0.78 |
| 2p4j | PHE108 | -0.94 | 0.02 | -0.92 | 0.42 | -0.50 |
| 2p4j | ILE118 | -0.43 | 0.08 | -0.35 | -0.19 | -0.54 |
| 2p4j | GLY230 | -0.91 | -0.08 | -0.99 | -0.68 | -1.67 |
| 2p4j | THR231 | -0.51 | -0.50 | -1.01 | 0.46 | -0.55 |
