Binding information for 2q5k_ligand_4_1035.mol2(FDBF01142)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q5k_ligand_4_1035.mol2 | 2q5k | 1 | -6.60 | C[C@H](Cc1ccccc1)NC=O | 12 |
Structure and binding mode of 2q5k_ligand_4_1035.mol2(FDBF01142)
Important binding residues for 2q5k_ligand_4_1035.mol2(FDBF01142)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q5k | GLY27 | -0.84 | -2.04 | -2.88 | 2.20 | -0.68 |
| 2q5k | ALA28 | -0.61 | 0.39 | -0.22 | -0.11 | -0.33 |
| 2q5k | GLY49 | -0.81 | -1.37 | -2.18 | 1.19 | -0.98 |
| 2q5k | ILE50 | -0.84 | 0.08 | -0.76 | -0.07 | -0.84 |
| 2q5k | LEU23 | -0.56 | 0.61 | 0.05 | -0.36 | -0.31 |
| 2q5k | ILE50 | -0.58 | -0.85 | -1.43 | 0.74 | -0.69 |
| 2q5k | PRO81 | -0.51 | -0.07 | -0.58 | 0.13 | -0.45 |
| 2q5k | VAL82 | -1.19 | -0.04 | -1.23 | 0.03 | -1.20 |
| 2q5k | ILE84 | -0.51 | 0.10 | -0.41 | -0.20 | -0.62 |
