Binding information for 1ctt_ligand_frag_0.mol2(FDBF04262)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ctt_ligand_frag_0.mol2 | 1ctt | 0.54023 | -6.36 | N1C(=O)NCC=C1 | 7 |
Structure and binding mode of 1ctt_ligand_frag_0.mol2(FDBF04262)
Important binding residues for 1ctt_ligand_frag_0.mol2(FDBF04262)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ctt | PHE71 | -0.50 | 0.12 | -0.38 | -0.04 | -0.42 |
| 1ctt | VAL73 | -1.04 | 0.31 | -0.73 | -0.53 | -1.25 |
| 1ctt | ALA88 | -0.05 | -0.32 | -0.37 | 0.06 | -0.31 |
| 1ctt | ASN89 | -0.32 | -0.58 | -0.9 | 0.15 | -0.76 |
| 1ctt | HIS102 | -1.67 | -1.78 | -3.45 | -0.74 | -4.19 |
| 1ctt | ALA103 | 0.12 | -2.87 | -2.75 | 0.79 | -1.96 |
| 1ctt | TYR126 | -0.56 | 0.08 | -0.48 | 0.12 | -0.36 |
| 1ctt | CYS129 | -0.61 | 0.28 | -0.33 | -0.50 | -0.83 |
| 1ctt | CYS132 | -0.18 | 0.23 | 0.05 | -0.37 | -0.32 |
