Binding information for 4ckr_ligand_frag_8.mol2(FDBF00561)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ckr_ligand_frag_8.mol2 | 4ckr | 0.817073 | -7.10 | c1ccc2c(CC(=O)N2)c1 | 10 |
Structure and binding mode of 4ckr_ligand_frag_8.mol2(FDBF00561)
Important binding residues for 4ckr_ligand_frag_8.mol2(FDBF00561)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ckr | VAL624 | -0.34 | 0.02 | -0.32 | -0.13 | -0.45 |
| 4ckr | ALA653 | -1.13 | -0.13 | -1.26 | 0.01 | -1.24 |
| 4ckr | ILE685 | -0.57 | 0.10 | -0.47 | -0.14 | -0.61 |
| 4ckr | TYR703 | -1.56 | -0.97 | -2.53 | 0.81 | -1.72 |
| 4ckr | MET704 | 0.46 | -2.23 | -1.77 | 0.53 | -1.24 |
| 4ckr | LEU773 | -0.88 | -0.96 | -1.84 | 1.14 | -0.70 |
| 4ckr | PHE785 | -1.27 | -0.21 | -1.48 | 0.43 | -1.05 |
| 4ckr | MET787 | -0.51 | -0.64 | -1.15 | 0.75 | -0.41 |
