Binding information for 2q5k_ligand_6_3626.mol2(FDBF01158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q5k_ligand_6_3626.mol2 | 2q5k | 1 | -6.23 | C[C@@H](O)C[C@H](C)NC(=O)C | 10 |
Structure and binding mode of 2q5k_ligand_6_3626.mol2(FDBF01158)
Important binding residues for 2q5k_ligand_6_3626.mol2(FDBF01158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q5k | GLY27 | -1.23 | -1.61 | -2.84 | 1.28 | -1.56 |
| 2q5k | ALA28 | -1.10 | 0.52 | -0.58 | -0.04 | -0.61 |
| 2q5k | GLY49 | -0.34 | -1.05 | -1.39 | 0.87 | -0.53 |
| 2q5k | ILE50 | -0.48 | 0.01 | -0.47 | -0.04 | -0.50 |
| 2q5k | ILE84 | -0.33 | 0.12 | -0.21 | -0.25 | -0.46 |
| 2q5k | LEU23 | -0.46 | 0.60 | 0.14 | -0.46 | -0.32 |
| 2q5k | GLY27 | -0.54 | -0.03 | -0.57 | -1.30 | -1.87 |
| 2q5k | ILE50 | -0.78 | -0.75 | -1.53 | 0.64 | -0.89 |
| 2q5k | ILE84 | -0.43 | -0.00 | -0.43 | -0.18 | -0.62 |
