Binding information for 4c1t_ligand_frag_2.mol2(FDBF00638)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4c1t_ligand_frag_2.mol2 | 4c1t | 1 | -6.25 | C1C[C@H]([C@@H](CO1)O)O | 8 |
Structure and binding mode of 4c1t_ligand_frag_2.mol2(FDBF00638)
Important binding residues for 4c1t_ligand_frag_2.mol2(FDBF00638)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4c1t | LYS100 | -0.23 | 0.04 | -0.19 | -0.33 | -0.52 |
| 4c1t | TRP195 | -2.63 | -0.23 | -2.86 | 0.60 | -2.26 |
| 4c1t | HIS199 | -0.61 | -2.29 | -2.9 | 0.87 | -2.02 |
| 4c1t | TRP277 | -0.75 | 0.18 | -0.57 | 0.25 | -0.33 |
| 4c1t | TRP384 | -1.33 | -0.37 | -1.7 | 0.54 | -1.16 |
| 4c1t | ASP386 | 1.25 | -17.31 | -16.06 | 15.49 | -0.56 |
| 4c1t | THR387 | -0.62 | 0.16 | -0.46 | -0.13 | -0.58 |
