Binding information for 4cl9_ligand_frag_2.mol2(FDBF01230)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cl9_ligand_frag_2.mol2 | 4cl9 | 0.598291 | -7.73 | C1C[C@@H](N(C(=O)C)c2ccccc12)C | 14 |
Structure and binding mode of 4cl9_ligand_frag_2.mol2(FDBF01230)
Important binding residues for 4cl9_ligand_frag_2.mol2(FDBF01230)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cl9 | PRO82 | -1.41 | -0.55 | -1.96 | 0.99 | -0.96 |
| 4cl9 | PHE83 | -0.72 | -0.13 | -0.85 | 0.32 | -0.53 |
| 4cl9 | VAL87 | -1.21 | 0.04 | -1.17 | -0.20 | -1.38 |
| 4cl9 | LEU92 | -1.69 | -0.32 | -2.01 | 0.48 | -1.53 |
| 4cl9 | LEU94 | -0.65 | 0.08 | -0.57 | 0.13 | -0.44 |
| 4cl9 | TYR97 | -0.84 | -0.72 | -1.56 | 1.18 | -0.39 |
| 4cl9 | CYS136 | -0.82 | 0.48 | -0.34 | -0.54 | -0.87 |
| 4cl9 | TYR139 | -0.83 | -0.53 | -1.36 | 0.86 | -0.50 |
| 4cl9 | ASN140 | -0.88 | -3.99 | -4.87 | 2.71 | -2.15 |
| 4cl9 | ILE146 | -2.16 | -0.03 | -2.19 | -0.08 | -2.26 |
