Binding information for 4r5b_ligand_frag_4.mol2(FDBF02042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r5b_ligand_frag_4.mol2 | 4r5b | 1 | -5.60 | [S](O)(O)N1CCCC1 | 8 |
Structure and binding mode of 4r5b_ligand_frag_4.mol2(FDBF02042)
Important binding residues for 4r5b_ligand_frag_4.mol2(FDBF02042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r5b | HIS119 | -0.12 | -2.07 | -2.19 | 1.47 | -0.72 |
| 4r5b | VAL121 | -0.61 | 0.68 | 0.07 | -0.84 | -0.76 |
| 4r5b | LEU198 | -1.56 | 1.86 | 0.3 | -1.84 | -1.54 |
| 4r5b | THR199 | -0.30 | -0.04 | -0.34 | 0.00 | -0.34 |
| 4r5b | THR200 | -0.54 | -3.38 | -3.92 | 3.56 | -0.36 |
