Binding information for 1a2c_ligand_4_986.mol2(FDBF00782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a2c_ligand_4_986.mol2 | 1a2c | 1 | -5.75 | O=CN[C@@H](CC)CO | 8 |
Structure and binding mode of 1a2c_ligand_4_986.mol2(FDBF00782)
Important binding residues for 1a2c_ligand_4_986.mol2(FDBF00782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a2c | HIS57 | -0.72 | -2.93 | -3.65 | 0.65 | -3.00 |
| 1a2c | CYS191 | -0.63 | -0.35 | -0.98 | 0.39 | -0.59 |
| 1a2c | GLU192 | -1.12 | 1.15 | 0.03 | -0.69 | -0.66 |
| 1a2c | ASP194 | -0.48 | -0.29 | -0.77 | 0.37 | -0.40 |
| 1a2c | SER214 | -0.81 | -2.25 | -3.06 | 2.49 | -0.57 |
| 1a2c | TRP215 | -1.12 | 0.42 | -0.7 | 0.06 | -0.64 |
| 1a2c | GLY216 | -0.45 | -0.04 | -0.49 | 0.18 | -0.31 |
