Binding information for 2pym_ligand_4_179.mol2(FDBF00413)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pym_ligand_4_179.mol2 | 2pym | 1 | -5.74 | [C@H](O)(CCS)C | 6 |
Structure and binding mode of 2pym_ligand_4_179.mol2(FDBF00413)
Important binding residues for 2pym_ligand_4_179.mol2(FDBF00413)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2pym | THR26 | -0.09 | -0.02 | -0.11 | -0.21 | -0.32 |
| 2pym | GLY27 | -0.78 | 0.29 | -0.49 | -1.71 | -2.21 |
| 2pym | GLY49 | -0.23 | -0.21 | -0.44 | -0.00 | -0.44 |
| 2pym | ILE50 | -0.60 | 0.12 | -0.48 | -0.03 | -0.52 |
| 2pym | GLY27 | -0.53 | 0.22 | -0.31 | -0.76 | -1.07 |
| 2pym | ALA28 | -0.57 | -0.04 | -0.61 | 0.09 | -0.52 |
| 2pym | ILE84 | -0.74 | -0.03 | -0.77 | -0.20 | -0.97 |
