Binding information for 3coy_ligand_1_1.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3coy_ligand_1_1.mol2 | 3coy | 1 | -6.51 | C([NH3+])C(C)(C)C | 6 |
Structure and binding mode of 3coy_ligand_1_1.mol2(FDBF00025)
Important binding residues for 3coy_ligand_1_1.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3coy | PRO38 | -1.05 | -0.34 | -1.39 | 1.08 | -0.31 |
| 3coy | MET40 | -1.22 | 0.29 | -0.93 | -0.53 | -1.47 |
| 3coy | GLN72 | -0.71 | 10.85 | 10.14 | -10.64 | -0.50 |
| 3coy | PHE136 | -0.05 | -17.87 | -17.92 | 17.49 | -0.43 |
| 3coy | VAL143 | -0.54 | 0.76 | 0.22 | -0.75 | -0.53 |
| 3coy | GLN164 | 0.01 | 9.21 | 9.22 | -11.93 | -2.71 |
