Binding information for 2xaf_ligand_frag_3.mol2(FDBF00059)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xaf_ligand_frag_3.mol2 | 2xaf | 1 | -6.17 | C1OC[C@@H]([C@@H]1O)O | 7 |
Structure and binding mode of 2xaf_ligand_frag_3.mol2(FDBF00059)
Important binding residues for 2xaf_ligand_frag_3.mol2(FDBF00059)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xaf | ILE284 | -0.25 | 0.23 | -0.02 | -0.31 | -0.33 |
| 2xaf | GLY285 | -0.55 | 0.66 | 0.11 | -1.12 | -1.01 |
| 2xaf | GLU308 | 2.89 | -20.34 | -17.45 | 14.60 | -2.85 |
| 2xaf | ALA309 | -0.43 | 0.56 | 0.13 | -1.00 | -0.87 |
| 2xaf | ARG310 | -0.58 | -4.76 | -5.34 | 1.50 | -3.84 |
| 2xaf | VAL313 | -0.11 | 0.11 | 0 | -0.50 | -0.49 |
| 2xaf | GLY314 | -0.20 | -0.24 | -0.44 | -0.12 | -0.55 |
| 2xaf | GLY315 | -0.44 | -0.25 | -0.69 | 0.23 | -0.46 |
| 2xaf | LEU625 | -0.38 | -0.14 | -0.52 | -0.10 | -0.62 |
| 2xaf | PRO626 | -0.62 | 0.05 | -0.57 | 0.01 | -0.56 |
| 2xaf | TRP756 | -0.89 | -0.43 | -1.32 | 0.75 | -0.57 |
