Binding information for 2q54_ligand_4_870.mol2(FDBF01142)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q54_ligand_4_870.mol2 | 2q54 | 1 | -6.59 | [C@H](Cc1ccccc1)(C)NC=O | 12 |
Structure and binding mode of 2q54_ligand_4_870.mol2(FDBF01142)
Important binding residues for 2q54_ligand_4_870.mol2(FDBF01142)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q54 | GLY27 | -0.99 | -2.15 | -3.14 | 2.19 | -0.94 |
| 2q54 | ALA28 | -0.60 | 0.21 | -0.39 | -0.01 | -0.40 |
| 2q54 | GLY49 | -1.09 | -1.87 | -2.96 | 1.55 | -1.41 |
| 2q54 | ILE50 | -1.17 | -0.54 | -1.71 | 0.60 | -1.11 |
| 2q54 | GLY27 | -0.13 | 0.22 | 0.09 | -0.43 | -0.33 |
| 2q54 | ILE50 | -0.49 | -0.27 | -0.76 | 0.05 | -0.71 |
| 2q54 | PRO81 | -0.59 | -0.20 | -0.79 | 0.11 | -0.68 |
| 2q54 | VAL82 | -0.94 | 0.04 | -0.9 | -0.05 | -0.94 |
| 2q54 | ILE84 | -0.53 | 0.11 | -0.42 | -0.25 | -0.67 |
