Binding information for 1doj_ligand_4_460.mol2(FDBF00782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1doj_ligand_4_460.mol2 | 1doj | 1 | -5.77 | CC[C@H](NC=O)CO | 8 |
Structure and binding mode of 1doj_ligand_4_460.mol2(FDBF00782)
Important binding residues for 1doj_ligand_4_460.mol2(FDBF00782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1doj | ALA55 | -0.03 | 0.96 | 0.93 | -1.28 | -0.35 |
| 1doj | HIS57 | -0.94 | 0.36 | -0.58 | -0.28 | -0.87 |
| 1doj | TRP60D | -0.40 | -0.33 | -0.73 | 0.34 | -0.39 |
| 1doj | CYS191 | -1.01 | -1.14 | -2.15 | 0.34 | -1.81 |
| 1doj | VAL213 | -0.59 | 0.08 | -0.51 | 0.15 | -0.36 |
| 1doj | SER214 | -0.74 | -2.99 | -3.73 | 3.41 | -0.33 |
| 1doj | TRP215 | -1.08 | -0.03 | -1.11 | 0.30 | -0.82 |
