Binding information for 1d4y_ligand_4_120.mol2(FDBF00462)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_4_120.mol2 | 1d4y | 0.842105 | -6.88 | CC[C@]1(OC(=O)C[C@H](C1)O)CCC | 13 |
Structure and binding mode of 1d4y_ligand_4_120.mol2(FDBF00462)
Important binding residues for 1d4y_ligand_4_120.mol2(FDBF00462)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4y | GLY27 | -0.32 | 0.27 | -0.05 | -1.19 | -1.24 |
| 1d4y | GLY49 | -0.46 | -1.96 | -2.42 | 1.38 | -1.05 |
| 1d4y | ILE50 | -1.43 | -1.07 | -2.5 | 0.08 | -2.42 |
| 1d4y | VAL82 | -0.35 | 0.06 | -0.29 | -0.05 | -0.34 |
| 1d4y | ILE84 | -0.64 | 0.21 | -0.43 | -0.30 | -0.73 |
| 1d4y | GLY27 | -0.99 | 0.15 | -0.84 | -0.03 | -0.86 |
| 1d4y | ALA28 | -1.10 | 0.11 | -0.99 | 0.05 | -0.93 |
| 1d4y | GLY49 | -0.38 | -1.88 | -2.26 | 1.41 | -0.85 |
| 1d4y | ILE50 | -1.42 | -2.57 | -3.99 | 1.63 | -2.36 |
| 1d4y | ILE84 | -0.60 | -0.45 | -1.05 | 0.70 | -0.35 |
