Binding information for 4cjr_ligand_3_40.mol2(FDBF00946)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cjr_ligand_3_40.mol2 | 4cjr | 0.860465 | -6.05 | C(=O)NCc1ccc(cc1)OC | 12 |
Structure and binding mode of 4cjr_ligand_3_40.mol2(FDBF00946)
Important binding residues for 4cjr_ligand_3_40.mol2(FDBF00946)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cjr | ALA169 | -0.58 | -0.05 | -0.63 | 0.17 | -0.47 |
| 4cjr | THR174 | -0.55 | 0.31 | -0.24 | -0.10 | -0.34 |
| 4cjr | MET178 | -0.54 | -0.98 | -1.52 | 1.04 | -0.48 |
| 4cjr | ALA98 | -0.57 | -0.50 | -1.07 | 0.44 | -0.63 |
| 4cjr | TYR99 | -0.56 | 0.13 | -0.43 | 0.00 | -0.43 |
| 4cjr | LEU102 | -0.55 | 0.19 | -0.36 | -0.15 | -0.50 |
| 4cjr | THR125 | -0.86 | -0.58 | -1.44 | 0.71 | -0.73 |
| 4cjr | ALA128 | -0.51 | -0.12 | -0.63 | 0.04 | -0.59 |
| 4cjr | ALA129 | -0.85 | -0.31 | -1.16 | 0.17 | -0.98 |
