Binding information for 4r5a_ligand_frag_4.mol2(FDBF02042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r5a_ligand_frag_4.mol2 | 4r5a | 1 | -5.83 | [S](O)(O)N1CCCC1 | 8 |
Structure and binding mode of 4r5a_ligand_frag_4.mol2(FDBF02042)
Important binding residues for 4r5a_ligand_frag_4.mol2(FDBF02042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r5a | GLN67 | -0.53 | -6.38 | -6.91 | 6.29 | -0.63 |
| 4r5a | GLN92 | -0.04 | 0.98 | 0.94 | -1.96 | -1.02 |
| 4r5a | HIS119 | -0.17 | -1.96 | -2.13 | 1.36 | -0.77 |
| 4r5a | VAL121 | -0.40 | 0.58 | 0.18 | -0.70 | -0.52 |
| 4r5a | LEU198 | -0.77 | 2.00 | 1.23 | -1.71 | -0.48 |
| 4r5a | THR199 | -0.33 | -0.24 | -0.57 | 0.14 | -0.44 |
| 4r5a | THR200 | -1.03 | -3.19 | -4.22 | 3.12 | -1.09 |
