Binding information for 2p4j_ligand_2_114.mol2(FDBF00034)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2p4j_ligand_2_114.mol2 | 2p4j | 1 | -6.16 | C(=O)NCC(C)C | 7 |
Structure and binding mode of 2p4j_ligand_2_114.mol2(FDBF00034)
Important binding residues for 2p4j_ligand_2_114.mol2(FDBF00034)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2p4j | GLY34 | -0.53 | -1.75 | -2.28 | 1.87 | -0.41 |
| 2p4j | SER35 | -1.00 | 0.30 | -0.7 | -0.04 | -0.75 |
| 2p4j | VAL69 | -0.39 | 0.12 | -0.27 | -0.24 | -0.51 |
| 2p4j | TYR71 | -1.31 | -2.31 | -3.62 | 1.26 | -2.36 |
| 2p4j | THR72 | -0.43 | -3.04 | -3.47 | 2.63 | -0.84 |
| 2p4j | ILE126 | -0.89 | -0.09 | -0.98 | 0.63 | -0.35 |
