Binding information for 3ckr_ligand_2_72.mol2(FDBF01909)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ckr_ligand_2_72.mol2 | 3ckr | 0.365079 | -5.69 | CN1C(=O)N[C@@H](C)C1 | 8 |
Structure and binding mode of 3ckr_ligand_2_72.mol2(FDBF01909)
Important binding residues for 3ckr_ligand_2_72.mol2(FDBF01909)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ckr | THR231 | -0.94 | -3.66 | -4.6 | 1.84 | -2.76 |
| 3ckr | THR232 | 0.03 | -3.43 | -3.4 | 1.89 | -1.51 |
