Binding information for 3mbp_ligand_frag_2.mol2(FDBF00638)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3mbp_ligand_frag_2.mol2 | 3mbp | 1 | -6.22 | C1[C@@H]([C@H](CCO1)O)O | 8 |
Structure and binding mode of 3mbp_ligand_frag_2.mol2(FDBF00638)
Important binding residues for 3mbp_ligand_frag_2.mol2(FDBF00638)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3mbp | TRP62 | -0.94 | -2.93 | -3.87 | 0.97 | -2.90 |
| 3mbp | ASP65 | 0.27 | -16.85 | -16.58 | 14.82 | -1.75 |
| 3mbp | ARG66 | -0.46 | -0.82 | -1.28 | 0.69 | -0.58 |
| 3mbp | PRO154 | -0.23 | 0.01 | -0.22 | -0.12 | -0.34 |
| 3mbp | TYR155 | -0.53 | -0.23 | -0.76 | 0.40 | -0.36 |
| 3mbp | MET330 | -0.62 | -1.24 | -1.86 | 1.41 | -0.46 |
| 3mbp | TRP340 | -1.89 | 1.38 | -0.51 | -0.54 | -1.05 |
