3PTG
Design and Synthesis of a Novel, Orally Efficacious Tri-substituted Thiophene Based JNK Inhibitor
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Mitogen-activated protein kinase 10 | polymer | 363 | 41870.4 | 1 | UniProt (P53779) Pfam (PF00069) | Homo sapiens (human) | MAP kinase 10, MAPK 10, MAP kinase p49 3F12, Stress-activated protein kinase JNK3, c-Jun N-terminal kinase 3 |
| 2 | B (J) | C-Jun-amino-terminal kinase-interacting protein 1 | polymer | 11 | 1345.6 | 1 | UniProt (Q9UQF2) | Homo sapiens | JIP-1, JNK-interacting protein 1, Islet-brain 1, IB-1, JNK MAP kinase scaffold protein 1, Mitogen-activated protein kinase 8-interacting protein 1 |
| 3 | C (A) | N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide | non-polymer | 367.4 | 1 | Chemie (932) | |||
| 4 | D, E (A, J) | water | water | 18.0 | 28 | Chemie (HOH) |
Sequence modifications
A: 40 - 401 (UniProt: P53779)
| PDB | External Database | Details |
|---|---|---|
| Ala 39 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 43216.1 | |
| Non-Polymers* | Number of molecules | 1 |
| Total formula weight | 367.4 | |
| All* | Total formula weight | 43583.5 |
