CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine. Determined by X-ray diffraction at 2.5 Å resolution. Released 12 Jul 2023.
Explore 8GMC in 3D Show helices and sheets RCSB PDB PDBe
8GMC contains 24 α-helices and 28 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 | 38-41 | 4 | 1 |
| β-strand | 44-55 | 12 | 1 |
| β-strand | 58-65 | 8 | 1 |
| β-strand | 70-78 | 9 | 1 |
| α-helix | 81-94 | 14 | |
| β-strand | 103 | 1 | 2 |
| β-strand | 106-115 | 10 | 1 |
| β-strand | 119-127 | 9 | 1 |
| β-strand | 133 | 1 | 2 |
| α-helix | 134-140 | 7 | |
| α-helix | 148-166 | 19 | |
| β-strand | 173 | 1 | 3 |
| α-helix | 179-181 | 3 | |
| β-strand | 182-184 | 3 | 2 |
| β-strand | 190-192 | 3 | 2 |
| β-strand | 199 | 1 | 3 |
| β-strand | 203 | 1 | 4 |
| α-helix | 205-208 | 4 | |
| α-helix | 210-220 | 11 | |
| α-helix | 223-225 | 3 | |
| α-helix | 228-231 | 4 | |
| β-strand | 239 | 1 | 4 |
| α-helix | 242-257 | 16 | |
| α-helix | 266-271 | 6 | |
| α-helix | 284-293 | 10 | |
| α-helix | 304-315 | 12 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 38-40 | 3 | 1 |
| β-strand | 45-55 | 11 | 1 |
| β-strand | 58-65 | 8 | 1 |
| β-strand | 70-78 | 9 | 1 |
| α-helix | 81-96 | 16 | |
| β-strand | 103 | 1 | 5 |
| β-strand | 106-113 | 8 | 1 |
| β-strand | 120-127 | 8 | 1 |
| β-strand | 133 | 1 | 5 |
| α-helix | 134-140 | 7 | |
| α-helix | 148-166 | 19 | |
| β-strand | 173 | 1 | 6 |
| α-helix | 179-181 | 3 | |
| β-strand | 182-184 | 3 | 5 |
| β-strand | 190-192 | 3 | 5 |
| β-strand | 199 | 1 | 6 |
| β-strand | 203 | 1 | 7 |
| α-helix | 205-208 | 4 | |
| α-helix | 210-220 | 11 | |
| α-helix | 223-225 | 3 | |
| α-helix | 228-231 | 4 | |
| β-strand | 239 | 1 | 7 |
| α-helix | 242-257 | 16 | |
| α-helix | 266-271 | 6 | |
| α-helix | 284-293 | 10 | |
| α-helix | 304-315 | 12 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| AP2-associated protein kinase 1 | A, B | protein | 318 | Homo sapiens | Q2M2I8 (AlphaFold model) |
>8GMC_1 AP2-associated protein kinase 1 (chains A, B) MHHHHHHLVPRGSSTSGLGSGYIGRVFGIGRQQVTVDEVLAEGGFAIVFLVRTSNGMKCA LKRMFVNNEHDLQVCKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRGG QVVNLMNQRLQTGFTENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLHDRGHYVL CDFGSATNKFQNPQTEGVNAVEDEIKKYTTLSYRAPEMVNLYSGKIITTKADIWALGCLL YKLCYFTLPFGESQVAICDGNFTIPDNSRYSQDMHCLIRYMLEPDPDKRPDIYQVSYFSF KLLKKECPIPNVQNSPIP
| ID | Name | Formula | Copies |
|---|---|---|---|
| YFV | 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]p… | C23 H28 N8 S | 2 |
Water and common crystallization additives (SO4) are not listed.
Discovery of pyrrolo[2,1- f ][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain. Dzierba, C.D., Dasgupta, B., Karageorge, G. et al. Med Chem Res (2023):1-7. DOI 10.1007/s00044-023-03079-x · PubMed
Other PDB entries of the same protein (UniProt Q2M2I8 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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