X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera. Determined by X-ray diffraction at 2.1 Å resolution. Released 10 Jan 2024.
Explore 8TXY in 3D Show helices and sheets RCSB PDB PDBe
8TXY contains 39 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 | 49-50 | 2 | 1 |
| β-strand | 53-60 | 8 | 1 |
| β-strand | 65-72 | 8 | 1 |
| β-strand | 78-85 | 8 | 1 |
| α-helix | 86-88 | 3 | |
| α-helix | 93-106 | 14 | |
| β-strand | 112 | 1 | 2 |
| α-helix | 113-114 | 2 | |
| β-strand | 115-120 | 6 | 1 |
| β-strand | 124-130 | 7 | 1 |
| β-strand | 136 | 1 | 2 |
| α-helix | 137-144 | 8 | |
| α-helix | 147-148 | 2 | |
| α-helix | 149-168 | 20 | |
| α-helix | 178-180 | 3 | |
| β-strand | 181-183 | 3 | 2 |
| β-strand | 189-191 | 3 | 2 |
| α-helix | 213-215 | 3 | |
| α-helix | 218-222 | 5 | |
| α-helix | 230-245 | 16 | |
| α-helix | 255-264 | 10 | |
| α-helix | 275-284 | 10 | |
| α-helix | 289-291 | 3 | |
| α-helix | 293-294 | 2 | |
| α-helix | 295-298 | 4 | |
| α-helix | 303-305 | 3 | |
| α-helix | 318-321 | 4 | |
| α-helix | 326-335 | 10 | |
| α-helix | 339-347 | 9 | |
| α-helix | 353-360 | 8 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 49-50 | 2 | 3 |
| β-strand | 53-60 | 8 | 3 |
| β-strand | 65-72 | 8 | 3 |
| β-strand | 78-85 | 8 | 3 |
| α-helix | 86-88 | 3 | |
| α-helix | 93-106 | 14 | |
| β-strand | 112 | 1 | 4 |
| β-strand | 115-120 | 6 | 3 |
| β-strand | 124-129 | 6 | 3 |
| β-strand | 136 | 1 | 4 |
| α-helix | 137-144 | 8 | |
| α-helix | 147-148 | 2 | |
| α-helix | 149-168 | 20 | |
| α-helix | 178-180 | 3 | |
| β-strand | 181-183 | 3 | 4 |
| β-strand | 189-191 | 3 | 4 |
| α-helix | 213-215 | 3 | |
| α-helix | 218-221 | 4 | |
| α-helix | 230-245 | 16 | |
| α-helix | 255-264 | 10 | |
| α-helix | 275-284 | 10 | |
| α-helix | 289-291 | 3 | |
| α-helix | 293-294 | 2 | |
| α-helix | 295-298 | 4 | |
| α-helix | 303-305 | 3 | |
| α-helix | 318-321 | 4 | |
| α-helix | 326-335 | 10 | |
| α-helix | 339-347 | 9 | |
| α-helix | 353-360 | 8 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase MARK2 | A, B | protein | 317 | Homo sapiens | Q7KZI7 (AlphaFold model) |
>8TXY_1 Serine/threonine-protein kinase MARK2 (chains A, B) QPHIGNYRLLKTLGKGNFAVVKLARHILTGKEVAIKIIDKTQLNSSSLQKIFREVRIMKV LNHPNIIKLFEVIETEKTLYLVTEYAKNGEVFDYLVAHGRMKEKEARAKFRQIVSAVQYC HQKFIVHRDLKAENLLLDADMNIKIADFGFGNEFTFGNKLDTFCGSPPYAAPELFQGKKY DGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKKFLI LNPSKRGTLEQIMKDRWMNVGHEDDELKPYVEPLPDYKDPRRTELMVSMGYTREEIQDSL VGQRYNEVMATYLLLGY
| ID | Name | Formula | Copies |
|---|---|---|---|
| SJ0 | N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyr… | C23 H24 N6 O2 | 2 |
Water and common crystallization additives (SO4, PEG) are not listed.
Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation. Babbe, H., Sundberg, T.B., Tichenor, M. et al. Proc Natl Acad Sci U S A (2024) 121:e2307086120-e2307086120. DOI 10.1073/pnas.2307086120 · PubMed
Other PDB entries of the same protein (UniProt Q7KZI7 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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