Binding information for 2c9d_ligand_2_63.mol2(FDBF01909)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c9d_ligand_2_63.mol2 | 2c9d | 0.376471 | -6.53 | N1([C@H]2C(=O)NC(=O)N[C@H]2N(C1=O)C)C | 14 |
Structure and binding mode of 2c9d_ligand_2_63.mol2(FDBF01909)
Important binding residues for 2c9d_ligand_2_63.mol2(FDBF01909)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2c9d | TRP27 | -4.95 | -0.74 | -5.69 | 1.41 | -4.27 |
| 2c9d | HIS28 | -0.79 | -0.84 | -1.63 | 1.07 | -0.56 |
| 2c9d | VAL81 | -0.01 | -3.34 | -3.35 | 1.42 | -1.93 |
| 2c9d | VAL82 | -1.24 | -1.21 | -2.45 | 0.43 | -2.03 |
| 2c9d | ILE83 | -0.62 | -0.95 | -1.57 | 0.82 | -0.75 |
| 2c9d | VAL93 | -0.78 | -0.01 | -0.79 | 0.01 | -0.78 |
