Binding information for 1thz_ligand_frag_1.mol2(FDBF07493)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1thz_ligand_frag_1.mol2 | 1thz | 0.5 | -5.64 | N1N=C(CC1=O)C | 7 |
Structure and binding mode of 1thz_ligand_frag_1.mol2(FDBF07493)
Important binding residues for 1thz_ligand_frag_1.mol2(FDBF07493)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1thz | MET313 | -0.54 | 0.16 | -0.38 | -0.04 | -0.42 |
| 1thz | PHE316 | -1.05 | -0.66 | -1.71 | 0.38 | -1.32 |
| 1thz | ASN490 | -0.42 | -2.66 | -3.08 | 2.33 | -0.76 |
