Binding information for 2r5q_ligand_4_179.mol2(FDBF00413)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r5q_ligand_4_179.mol2 | 2r5q | 1 | -5.75 | SCC[C@H](O)C | 6 |
Structure and binding mode of 2r5q_ligand_4_179.mol2(FDBF00413)
Important binding residues for 2r5q_ligand_4_179.mol2(FDBF00413)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r5q | GLY27 | -0.55 | 0.06 | -0.49 | -0.77 | -1.26 |
| 2r5q | ALA28 | -0.57 | 0.16 | -0.41 | -0.14 | -0.55 |
| 2r5q | ILE84 | -0.80 | 0.14 | -0.66 | -0.34 | -1.00 |
| 2r5q | THR26 | -0.09 | -0.01 | -0.1 | -0.25 | -0.35 |
| 2r5q | GLY27 | -0.83 | -0.46 | -1.29 | -0.92 | -2.22 |
| 2r5q | GLY49 | -0.25 | -0.37 | -0.62 | 0.08 | -0.55 |
| 2r5q | ILE50 | -0.70 | -0.08 | -0.78 | 0.11 | -0.67 |
| 2r5q | ILE84 | -0.21 | -0.03 | -0.24 | -0.13 | -0.38 |
