Binding information for 1g2k_ligand_2_54.mol2(FDBF05740)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1g2k_ligand_2_54.mol2 | 1g2k | 1 | -6.81 | Cc1cccc(c1)C(=O)NC | 11 |
Structure and binding mode of 1g2k_ligand_2_54.mol2(FDBF05740)
Important binding residues for 1g2k_ligand_2_54.mol2(FDBF05740)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1g2k | ALA28 | -1.30 | -1.26 | -2.56 | 0.41 | -2.15 |
| 1g2k | ASP29 | -0.99 | 0.64 | -0.35 | -0.39 | -0.74 |
| 1g2k | ASP30 | -1.18 | 1.95 | 0.77 | -1.80 | -1.03 |
| 1g2k | VAL32 | -0.40 | -0.04 | -0.44 | -0.00 | -0.44 |
| 1g2k | ILE47 | -0.87 | 0.20 | -0.67 | -0.29 | -0.97 |
| 1g2k | ILE84 | -0.71 | 0.04 | -0.67 | -0.06 | -0.73 |
| 1g2k | ILE50 | -0.62 | 0.18 | -0.44 | -0.20 | -0.63 |
