Binding information for 1ctt_ligand_frag_1.mol2(FDBF00249)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ctt_ligand_frag_1.mol2 | 1ctt | 1 | -6.19 | C1[C@@H]([C@@H](CO1)O)O | 7 |
Structure and binding mode of 1ctt_ligand_frag_1.mol2(FDBF00249)
Important binding residues for 1ctt_ligand_frag_1.mol2(FDBF00249)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ctt | THR66 | -0.22 | 0.23 | 0.01 | -0.36 | -0.35 |
| 1ctt | SER69 | -0.55 | 1.95 | 1.4 | -2.12 | -0.71 |
| 1ctt | PHE71 | -0.85 | 0.06 | -0.79 | 0.13 | -0.66 |
| 1ctt | VAL73 | -0.49 | -0.08 | -0.57 | -0.06 | -0.64 |
| 1ctt | ASN89 | -0.80 | -2.72 | -3.52 | -0.50 | -4.02 |
| 1ctt | GLU91 | 1.68 | -13.79 | -12.11 | 10.95 | -1.17 |
| 1ctt | THR100 | -0.55 | -0.31 | -0.86 | -0.27 | -1.13 |
| 1ctt | HIS102 | -1.69 | 0.62 | -1.07 | -0.12 | -1.19 |
