Binding information for 1w31_ligand_frag_0.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1w31_ligand_frag_0.mol2 | 1w31 | 1 | -5.89 | CC(=O)O | 4 |
Structure and binding mode of 1w31_ligand_frag_0.mol2(FDBF00004)
Important binding residues for 1w31_ligand_frag_0.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1w31 | TYR216 | -0.64 | 0.21 | -0.43 | -0.48 | -0.91 |
| 1w31 | PRO218 | -0.11 | -1.65 | -1.76 | 1.27 | -0.50 |
| 1w31 | TYR287 | -0.21 | -24.96 | -25.17 | 23.93 | -1.24 |
| 1w31 | HIS288 | -0.12 | 2.49 | 2.37 | -2.71 | -0.33 |
| 1w31 | VAL289 | -1.24 | -6.75 | -7.99 | 2.67 | -5.31 |
| 1w31 | SER290 | 1.65 | -18.72 | -17.07 | 12.09 | -4.98 |
| 1w31 | TYR329 | 0.36 | 5.44 | 5.8 | -7.48 | -1.69 |
