Binding information for 4inh_ligand_frag_9.mol2(FDBF00024)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4inh_ligand_frag_9.mol2 | 4inh | 1 | -5.59 | C(=O)N(C)C | 5 |
Structure and binding mode of 4inh_ligand_frag_9.mol2(FDBF00024)
Important binding residues for 4inh_ligand_frag_9.mol2(FDBF00024)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4inh | THR134 | -0.43 | -5.93 | -6.36 | 5.65 | -0.71 |
| 4inh | ILE135 | -1.05 | 1.34 | 0.29 | -0.70 | -0.40 |
| 4inh | PRO136 | -1.02 | 0.39 | -0.63 | -0.43 | -1.06 |
| 4inh | HIS157 | 0.15 | -5.94 | -5.79 | 3.70 | -2.08 |
| 4inh | ALA160 | -0.44 | -0.50 | -0.94 | 0.63 | -0.31 |
