Binding information for 2jdt_ligand_2_0.mol2(FDBF00601)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jdt_ligand_2_0.mol2 | 2jdt | 0.818182 | -6.10 | Clc1ccc(cc1)CO | 9 |
Structure and binding mode of 2jdt_ligand_2_0.mol2(FDBF00601)
Important binding residues for 2jdt_ligand_2_0.mol2(FDBF00601)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jdt | GLY50 | -0.70 | 0.23 | -0.47 | -0.05 | -0.52 |
| 2jdt | THR51 | -1.59 | -1.05 | -2.64 | 1.29 | -1.35 |
| 2jdt | GLY52 | -0.88 | 0.45 | -0.43 | -0.03 | -0.47 |
| 2jdt | GLY55 | -0.61 | -0.10 | -0.71 | 0.37 | -0.34 |
| 2jdt | VAL57 | -0.79 | -0.06 | -0.85 | -0.07 | -0.92 |
| 2jdt | LYS72 | -0.86 | -0.67 | -1.53 | 0.91 | -0.62 |
| 2jdt | LEU74 | -0.37 | 0.01 | -0.36 | 0.00 | -0.35 |
