Binding information for 4pml_ligand_frag_1.mol2(FDBF00003)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pml_ligand_frag_1.mol2 | 4pml | 1 | -5.51 | C(=O)N | 3 |
Structure and binding mode of 4pml_ligand_frag_1.mol2(FDBF00003)
Important binding residues for 4pml_ligand_frag_1.mol2(FDBF00003)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pml | HIS1031 | -1.02 | -1.03 | -2.05 | 0.51 | -1.54 |
| 4pml | GLY1032 | 0.43 | -4.75 | -4.32 | 2.56 | -1.76 |
| 4pml | PHE1061 | -0.25 | -0.78 | -1.03 | 0.72 | -0.31 |
| 4pml | SER1068 | -0.22 | -4.66 | -4.88 | 3.96 | -0.91 |
| 4pml | TYR1071 | -0.91 | -0.83 | -1.74 | 0.78 | -0.95 |
