Binding information for 3d3x_ligand_3_34.mol2(FDBF00229)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d3x_ligand_3_34.mol2 | 3d3x | 1 | -6.34 | [C@H](C)(CC)CNC=O | 8 |
Structure and binding mode of 3d3x_ligand_3_34.mol2(FDBF00229)
Important binding residues for 3d3x_ligand_3_34.mol2(FDBF00229)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d3x | THR159 | -0.92 | -1.67 | -2.59 | 2.14 | -0.46 |
| 3d3x | ASN160 | -0.38 | 0.46 | 0.08 | -0.41 | -0.33 |
| 3d3x | THR208 | -0.60 | 0.04 | -0.56 | -0.00 | -0.57 |
| 3d3x | HIS211 | -1.61 | 0.27 | -1.34 | 0.07 | -1.27 |
| 3d3x | GLU250 | -0.51 | 9.44 | 8.93 | -11.57 | -2.64 |
