Binding information for 2xxt_ligand_frag_0.mol2(FDBF00146)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xxt_ligand_frag_0.mol2 | 2xxt | 1 | -6.65 | [NH2+]1CCC[C@H]1C(=O)O | 8 |
Structure and binding mode of 2xxt_ligand_frag_0.mol2(FDBF00146)
Important binding residues for 2xxt_ligand_frag_0.mol2(FDBF00146)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xxt | TYR488 | -2.09 | -1.91 | -4 | 1.75 | -2.26 |
| 2xxt | PRO516 | -0.42 | -4.19 | -4.61 | 2.41 | -2.20 |
| 2xxt | LEU517 | -0.81 | -2.60 | -3.41 | 1.29 | -2.12 |
| 2xxt | ALA518 | -0.76 | -0.91 | -1.67 | -0.42 | -2.09 |
| 2xxt | ARG523 | 0.34 | -20.97 | -20.63 | 12.75 | -7.88 |
| 2xxt | GLY688 | -0.55 | -2.06 | -2.61 | 1.42 | -1.19 |
| 2xxt | ALA689 | -0.72 | -3.11 | -3.83 | 1.86 | -1.98 |
| 2xxt | GLU738 | 0.69 | -19.02 | -18.33 | 17.00 | -1.33 |
