Binding information for 3gjt_ligand_frag_12.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gjt_ligand_frag_12.mol2 | 3gjt | 1 | -5.94 | CC(=O)O | 4 |
Structure and binding mode of 3gjt_ligand_frag_12.mol2(FDBF00004)
Important binding residues for 3gjt_ligand_frag_12.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gjt | ARG64 | 0.15 | -53.12 | -52.97 | 42.95 | -10.02 |
| 3gjt | SER120 | -0.38 | 2.35 | 1.97 | -2.56 | -0.59 |
| 3gjt | GLN161 | -0.43 | -10.41 | -10.84 | 5.75 | -5.09 |
| 3gjt | ALA162 | -0.34 | -1.61 | -1.95 | 1.52 | -0.44 |
| 3gjt | ARG207 | -0.73 | -50.46 | -51.19 | 42.14 | -9.05 |
