Binding information for 1k03_ligand_frag_0.mol2(FDBF01885)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1k03_ligand_frag_0.mol2 | 1k03 | 0.45977 | -6.60 | C(=O)C1=CCC(=O)C=C1 | 9 |
Structure and binding mode of 1k03_ligand_frag_0.mol2(FDBF01885)
Important binding residues for 1k03_ligand_frag_0.mol2(FDBF01885)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1k03 | THR37 | -1.06 | -0.29 | -1.35 | 0.64 | -0.72 |
| 1k03 | HIS191 | -0.36 | -3.26 | -3.62 | 2.39 | -1.23 |
| 1k03 | ASN194 | 0.73 | -4.24 | -3.51 | 2.12 | -1.39 |
| 1k03 | PHE250 | -0.76 | -0.27 | -1.03 | 0.54 | -0.49 |
| 1k03 | PRO295 | -0.54 | 0.32 | -0.22 | -0.26 | -0.48 |
