Binding information for 1d4y_ligand_frag_0.mol2(FDBF00462)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_frag_0.mol2 | 1d4y | 1 | -5.81 | O1CC[C@@H](CC1=O)O | 8 |
Structure and binding mode of 1d4y_ligand_frag_0.mol2(FDBF00462)
Important binding residues for 1d4y_ligand_frag_0.mol2(FDBF00462)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.30 | 0.30 | 0 | -1.17 | -1.17 |
| 1d4y | GLY49 | -0.43 | -1.88 | -2.31 | 1.30 | -1.01 |
| 1d4y | ILE50 | -1.04 | -1.00 | -2.04 | 0.04 | -2.00 |
| 1d4y | ILE84 | -0.35 | 0.21 | -0.14 | -0.31 | -0.44 |
| 1d4y | GLY27 | -0.51 | 0.23 | -0.28 | -0.36 | -0.64 |
| 1d4y | ALA28 | -0.46 | 0.08 | -0.38 | -0.10 | -0.48 |
| 1d4y | GLY49 | -0.69 | -1.88 | -2.57 | 1.25 | -1.33 |
| 1d4y | ILE50 | -0.94 | -2.46 | -3.4 | 1.56 | -1.84 |
