Binding information for 4kot_ligand_frag_3.mol2(FDBF00101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kot_ligand_frag_3.mol2 | 4kot | 1 | -5.74 | COC(=O)C | 5 |
Structure and binding mode of 4kot_ligand_frag_3.mol2(FDBF00101)
Important binding residues for 4kot_ligand_frag_3.mol2(FDBF00101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kot | CYS29 | -0.98 | -0.65 | -1.63 | 0.37 | -1.26 |
| 4kot | GLY79 | -0.83 | -0.60 | -1.43 | 0.78 | -0.65 |
| 4kot | ASN80 | -0.76 | -1.22 | -1.98 | 1.31 | -0.67 |
| 4kot | MET81 | -0.84 | -1.22 | -2.06 | 0.63 | -1.43 |
