Binding information for 3k00_ligand_frag_3.mol2(FDBF00638)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3k00_ligand_frag_3.mol2 | 3k00 | 1 | -6.30 | C1[C@@H]([C@H](COC1)O)O | 8 |
Structure and binding mode of 3k00_ligand_frag_3.mol2(FDBF00638)
Important binding residues for 3k00_ligand_frag_3.mol2(FDBF00638)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3k00 | VAL84 | -0.26 | -0.04 | -0.3 | -0.31 | -0.61 |
| 3k00 | ALA85 | -0.38 | -0.39 | -0.77 | -0.13 | -0.90 |
| 3k00 | PRO181 | -0.20 | 0.07 | -0.13 | -0.24 | -0.37 |
| 3k00 | TYR182 | -1.27 | 0.11 | -1.16 | 0.55 | -0.61 |
| 3k00 | GLY288 | -0.15 | 0.17 | 0.02 | -0.41 | -0.38 |
| 3k00 | ARG358 | 2.38 | -8.90 | -6.52 | 2.22 | -4.30 |
| 3k00 | ASN365 | -0.33 | -0.18 | -0.51 | 0.14 | -0.37 |
| 3k00 | PHE368 | -1.64 | -0.15 | -1.79 | 0.60 | -1.19 |
