2H96
Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors
Entity
Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
1 | A, B | Mitogen-activated protein kinase 8 | polymer | 370 | 42919.6 | 2 | UniProt (P45983) Pfam (PF00069) In PDB | Homo sapiens (human) | Stress-activated protein kinase JNK1, c-Jun N-terminal kinase 1, JNK-46 |
2 | F, G | C-jun-amino-terminal kinase-interacting protein 1 | polymer | 11 | 1345.6 | 2 | UniProt (Q9UQF2) In PDB | JNK-interacting protein 1, JIP-1, JNK MAP kinase scaffold protein 1, Islet-brain 1, IB-1, Mitogen-activated protein kinase 8-interacting protein 1 | |
3 | A, B | SULFATE ION | non-polymer | 96.1 | 4 | Chemie (SO4) | |||
4 | A, B | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE | non-polymer | 341.4 | 2 | Chemie (893) | |||
5 | A, B | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) |
Sequence modifications
A, B: 1 - 364 (UniProt: P45983)
PDB | External Database | Details |
---|---|---|
Glu 183 | Thr 183 | engineered mutation |
Glu 185 | Tyr 185 | engineered mutation |
His 365 | - | expression tag |
His 366 | - | expression tag |
His 367 | - | expression tag |
His 368 | - | expression tag |
His 369 | - | expression tag |
His 370 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
Polymers | Number of chains | 4 |
Total formula weight | 88530.3 | |
Non-Polymers* | Number of molecules | 8 |
Total formula weight | 1251.2 | |
All* | Total formula weight | 89781.5 |