Binding information for 1d4y_ligand_2_10.mol2(FDBF00456)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_2_10.mol2 | 1d4y | 1 | -6.46 | CC1(OC(=O)C[C@H](C1)O)C | 10 |
Structure and binding mode of 1d4y_ligand_2_10.mol2(FDBF00456)
Important binding residues for 1d4y_ligand_2_10.mol2(FDBF00456)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.31 | 0.28 | -0.03 | -1.17 | -1.20 |
| 1d4y | GLY49 | -0.44 | -1.94 | -2.38 | 1.36 | -1.03 |
| 1d4y | ILE50 | -1.26 | -1.08 | -2.34 | 0.07 | -2.26 |
| 1d4y | ILE84 | -0.48 | 0.22 | -0.26 | -0.31 | -0.57 |
| 1d4y | GLY27 | -0.74 | 0.15 | -0.59 | -0.17 | -0.76 |
| 1d4y | ALA28 | -0.75 | 0.12 | -0.63 | -0.01 | -0.64 |
| 1d4y | GLY49 | -0.69 | -1.85 | -2.54 | 1.40 | -1.14 |
| 1d4y | ILE50 | -1.24 | -2.58 | -3.82 | 1.63 | -2.18 |
