Binding information for 1caq_ligand_frag_0.mol2(FDBF00670)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1caq_ligand_frag_0.mol2 | 1caq | 1 | -6.26 | [NH2+]1CCCCC1 | 6 |
Structure and binding mode of 1caq_ligand_frag_0.mol2(FDBF00670)
Important binding residues for 1caq_ligand_frag_0.mol2(FDBF00670)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1caq | VAL198 | -0.63 | -0.82 | -1.45 | 0.85 | -0.60 |
| 1caq | HIS201 | -1.49 | 1.47 | -0.02 | -1.22 | -1.25 |
| 1caq | TYR220 | -0.70 | -4.80 | -5.5 | 4.73 | -0.77 |
| 1caq | HIS224 | -1.40 | -1.76 | -3.16 | 2.43 | -0.74 |
| 1caq | ASP238 | -0.02 | -28.25 | -28.27 | 27.94 | -0.33 |
