Binding information for 1rwx_ligand_frag_1.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1rwx_ligand_frag_1.mol2 | 1rwx | 1 | -5.96 | CC(=O)O | 4 |
Structure and binding mode of 1rwx_ligand_frag_1.mol2(FDBF00004)
Important binding residues for 1rwx_ligand_frag_1.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1rwx | ARG179 | 0.15 | -53.66 | -53.51 | 42.96 | -10.55 |
| 1rwx | SER236 | -0.38 | 3.01 | 2.63 | -2.96 | -0.33 |
| 1rwx | GLN283 | 0.09 | -12.19 | -12.1 | 6.10 | -5.99 |
| 1rwx | ALA284 | -0.43 | -1.78 | -2.21 | 1.57 | -0.64 |
| 1rwx | ARG341 | -0.53 | -48.15 | -48.68 | 40.11 | -8.57 |
