Binding information for 1ct8_ligand_frag_11.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ct8_ligand_frag_11.mol2 | 1ct8 | 1 | -6.93 | c1ccc(cc1)N(=O)=O | 9 |
Structure and binding mode of 1ct8_ligand_frag_11.mol2(FDBF00779)
Important binding residues for 1ct8_ligand_frag_11.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ct8 | THR91 | -0.66 | -0.73 | -1.39 | 0.94 | -0.46 |
| 1ct8 | LEU96 | -0.48 | -0.08 | -0.56 | 0.01 | -0.54 |
| 1ct8 | TYR33 | -1.13 | -0.61 | -1.74 | 0.69 | -1.05 |
| 1ct8 | ASN35 | -0.32 | -0.87 | -1.19 | 0.42 | -0.77 |
| 1ct8 | TRP50 | -2.89 | 0.50 | -2.39 | 0.73 | -1.66 |
| 1ct8 | TYR95 | -2.76 | 0.35 | -2.41 | 0.78 | -1.62 |
| 1ct8 | PHE100A | -0.57 | 0.83 | 0.26 | -0.60 | -0.33 |
