Binding information for 2r5p_ligand_1_2.mol2(FDBF00397)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r5p_ligand_1_2.mol2 | 2r5p | 1 | -6.36 | C(C)(C)(C)NC=O | 7 |
Structure and binding mode of 2r5p_ligand_1_2.mol2(FDBF00397)
Important binding residues for 2r5p_ligand_1_2.mol2(FDBF00397)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r5p | ALA28 | -0.92 | 0.73 | -0.19 | -0.30 | -0.49 |
| 2r5p | ILE47 | -0.86 | 0.27 | -0.59 | -0.22 | -0.80 |
| 2r5p | GLY49 | -0.59 | -1.24 | -1.83 | 0.98 | -0.85 |
| 2r5p | ILE84 | -0.69 | -0.04 | -0.73 | 0.02 | -0.70 |
| 2r5p | ILE50 | -1.44 | -0.35 | -1.79 | 0.19 | -1.60 |
