Table 1 ChemGauss4 Docking scores of X-ray ligand, guanine and adenine in ATP and non-ATP binding sites of JNK1, JNK2 and JNK3.
Isoform | PDB ID | Gatekeeper | X-ray Ligand | Guanine (top-ranked pose) | Guanine (flipped pose) | Adenine (top-ranked pose) |
|---|---|---|---|---|---|---|
JNK1 | 2GMX30 | Closed | −11.8 | −7.9 | −6.9 | −6.9 |
JNK2 | 7N8T31 | Closed | −12.1 | −9.8 | −7.2 | −7.4 |
JNK3 | 3G9032 | Closed | −11.9 | −8.1 | −5.9 | −7.1 |
JNK1 | 3O2M33 | N/A | −7.9 | −6.7 | - | - |
