Binding information for 3c2u_ligand_2_30.mol2(FDBF00681)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3c2u_ligand_2_30.mol2 | 3c2u | 1 | -5.76 | C(CO)CO | 5 |
Structure and binding mode of 3c2u_ligand_2_30.mol2(FDBF00681)
Important binding residues for 3c2u_ligand_2_30.mol2(FDBF00681)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3c2u | PRO13 | -0.14 | -1.31 | -1.45 | 1.02 | -0.44 |
| 3c2u | SER29 | -0.12 | 0.81 | 0.69 | -1.19 | -0.50 |
| 3c2u | TRP73 | -1.01 | 0.08 | -0.93 | 0.12 | -0.81 |
| 3c2u | ALA74 | -0.30 | 0.21 | -0.09 | -0.26 | -0.35 |
| 3c2u | THR206 | 0.03 | -1.17 | -1.14 | 0.34 | -0.81 |
| 3c2u | ARG290 | 0.52 | -10.87 | -10.35 | 2.24 | -8.11 |
| 3c2u | PHE508 | -0.84 | 0.12 | -0.72 | 0.38 | -0.34 |
