Binding information for 4b2l_ligand_frag_0.mol2(FDBF00191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b2l_ligand_frag_0.mol2 | 4b2l | 0.823529 | -4.89 | [NH3+]CC(=O)OC | 6 |
Structure and binding mode of 4b2l_ligand_frag_0.mol2(FDBF00191)
Important binding residues for 4b2l_ligand_frag_0.mol2(FDBF00191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b2l | MET169 | -0.42 | 1.67 | 1.25 | -1.62 | -0.37 |
| 4b2l | ALA218 | -0.50 | -0.83 | -1.33 | 0.77 | -0.56 |
| 4b2l | GLU219 | -0.17 | -12.72 | -12.89 | 12.51 | -0.37 |
