Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with Compound_5 aka 4-[(2-carbamoylphen yl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine -3-carboxamide. Determined by X-ray diffraction at 1.96 Å resolution. Released 24 Jul 2019.
Explore 6NZE in 3D Show helices and sheets RCSB PDB PDBe
6NZE contains 36 α-helices and 20 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 583 | 1 | 1 |
| α-helix | 586-588 | 3 | |
| β-strand | 589-598 | 10 | 1 |
| β-strand | 601-608 | 8 | 1 |
| β-strand | 638-644 | 7 | 1 |
| α-helix | 645 | 1 | |
| α-helix | 649-663 | 15 | |
| β-strand | 670 | 1 | 2 |
| β-strand | 673-679 | 7 | 1 |
| β-strand | 682-688 | 7 | 1 |
| β-strand | 694 | 1 | 2 |
| α-helix | 695-701 | 7 | |
| α-helix | 708-727 | 20 | |
| α-helix | 737-739 | 3 | |
| β-strand | 740-744 | 5 | 2 |
| β-strand | 754-757 | 4 | 2 |
| α-helix | 758-759 | 2 | |
| α-helix | 764-766 | 3 | |
| α-helix | 769-774 | 6 | |
| α-helix | 781-783 | 3 | |
| α-helix | 794-808 | 15 | |
| α-helix | 820-828 | 9 | |
| α-helix | 831-836 | 6 | |
| α-helix | 839-841 | 3 | |
| α-helix | 842-848 | 7 | |
| α-helix | 853-855 | 3 | |
| α-helix | 857-858 | 2 | |
| α-helix | 859-862 | 4 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 583 | 1 | 3 |
| α-helix | 586-588 | 3 | |
| β-strand | 589-598 | 10 | 3 |
| β-strand | 601-608 | 8 | 3 |
| β-strand | 637-644 | 8 | 3 |
| α-helix | 645 | 1 | |
| α-helix | 649-663 | 15 | |
| β-strand | 670 | 1 | 4 |
| β-strand | 673-679 | 7 | 3 |
| β-strand | 682-688 | 7 | 3 |
| β-strand | 694 | 1 | 4 |
| α-helix | 695-701 | 7 | |
| α-helix | 708-727 | 20 | |
| α-helix | 737-739 | 3 | |
| β-strand | 740-744 | 5 | 4 |
| β-strand | 754-757 | 4 | 4 |
| α-helix | 758-759 | 2 | |
| α-helix | 764-766 | 3 | |
| α-helix | 769-774 | 6 | |
| α-helix | 781-783 | 3 | |
| α-helix | 794-808 | 15 | |
| α-helix | 820-828 | 9 | |
| α-helix | 831-836 | 6 | |
| α-helix | 839-841 | 3 | |
| α-helix | 842-848 | 7 | |
| α-helix | 853-855 | 3 | |
| α-helix | 857-858 | 2 | |
| α-helix | 859-866 | 8 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Non-receptor tyrosine-protein kinase TYK2 | A, B | protein | 317 | Homo sapiens | P29597 (AlphaFold model) |
>6NZE_1 Non-receptor tyrosine-protein kinase TYK2 (chains A, B) MGSSHHHHHHSSGETVRFQGHMNLSQLSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVEG SGDPEEGKMDDEDPLVPGRDRGQELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAF VHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVH GNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPGGANSLS TAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYE PTQRPSFRTILRDLTRL
| ID | Name | Formula | Copies |
|---|---|---|---|
| L8Y | 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3… | C19 H17 F N6 O2 | 2 |
Water and common crystallization additives (SO4) are not listed.
Identification ofN-Methyl Nicotinamide andN-Methyl Pyridazine-3-Carboxamide Pseudokinase Domain Ligands as Highly Selective Allosteric Inhibitors of Tyrosine Kinase 2 (TYK2). Moslin, R., Zhang, Y., Wrobleski, S.T. et al. J Med Chem (2019) 62:8953-8972. DOI 10.1021/acs.jmedchem.9b00443 · PubMed
Other PDB entries of the same protein (UniProt P29597 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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