Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor). Determined by X-ray diffraction at 1.97 Å resolution. Released 8 Jun 2016.
Explore 5L4Q in 3D Show helices and sheets RCSB PDB PDBe
5L4Q contains 25 α-helices and 32 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 | 44-54 | 11 | 1 |
| β-strand | 59-65 | 7 | 1 |
| β-strand | 70-78 | 9 | 1 |
| α-helix | 81-97 | 17 | |
| β-strand | 98 | 1 | 2 |
| β-strand | 100 | 1 | 2 |
| β-strand | 103 | 1 | 3 |
| α-helix | 104-105 | 2 | |
| β-strand | 106-113 | 8 | 1 |
| β-strand | 120-127 | 8 | 1 |
| β-strand | 133 | 1 | 3 |
| α-helix | 134-139 | 6 | |
| α-helix | 148-166 | 19 | |
| β-strand | 173 | 1 | 4 |
| α-helix | 179-181 | 3 | |
| β-strand | 182-184 | 3 | 3 |
| β-strand | 190-192 | 3 | 3 |
| β-strand | 199 | 1 | 4 |
| β-strand | 203 | 1 | 5 |
| α-helix | 205-208 | 4 | |
| α-helix | 210-220 | 11 | |
| α-helix | 223-225 | 3 | |
| α-helix | 228-231 | 4 | |
| β-strand | 239 | 1 | 5 |
| α-helix | 242-257 | 16 | |
| α-helix | 284-293 | 10 | |
| α-helix | 304-315 | 12 |
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 38-41 | 4 | 6 |
| β-strand | 44-54 | 11 | 6 |
| β-strand | 59-64 | 6 | 6 |
| β-strand | 70-78 | 9 | 6 |
| α-helix | 81-97 | 17 | |
| β-strand | 98 | 1 | 7 |
| β-strand | 100 | 1 | 7 |
| β-strand | 103 | 1 | 8 |
| α-helix | 104-105 | 2 | |
| β-strand | 106-113 | 8 | 6 |
| β-strand | 120-127 | 8 | 6 |
| β-strand | 133 | 1 | 8 |
| α-helix | 134-138 | 5 | |
| α-helix | 139-141 | 3 | |
| α-helix | 148-166 | 19 | |
| β-strand | 173 | 1 | 9 |
| α-helix | 179-181 | 3 | |
| β-strand | 182-184 | 3 | 8 |
| β-strand | 190-192 | 3 | 8 |
| β-strand | 199 | 1 | 9 |
| β-strand | 203 | 1 | 10 |
| α-helix | 205-208 | 4 | |
| α-helix | 210-220 | 11 | |
| α-helix | 223-225 | 3 | |
| α-helix | 228-231 | 4 | |
| β-strand | 239 | 1 | 10 |
| α-helix | 242-257 | 16 | |
| α-helix | 284-293 | 10 | |
| α-helix | 304-315 | 12 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| AP2-associated protein kinase 1 | A, B | protein | 346 | Homo sapiens | Q2M2I8 (AlphaFold model) |
>5L4Q_1 AP2-associated protein kinase 1 (chains A, B) TSGLGSGYIGRVFGIGRQQVTVDEVLAEGGFAIVFLVRTSNGMKCALKRMFVNNEHDLQV CKREIQIMRDLSGHKNIVGYIDSSINNVSSGDVWEVLILMDFCRGGQVVNLMNQRLQTGF TENEVLQIFCDTCEAVARLHQCKTPIIHRDLKVENILLHDRGHYVLCDFGSATNKFQNPQ TEGVNAVEDEIKKYTTLSYRAPEMVNLYSGKIITTKADIWALGCLLYKLCYFTLPFGESQ VAICDGNFTIPDNSRYSQDMHCLIRYMLEPDPDKRPDIYQVSYFSFKLLKKECPIPNVQN SPIPAKLPEPVKASEAAAKKTQPKARLTDPIPTTETSIAAENLYFQ
| ID | Name | Formula | Copies |
|---|---|---|---|
| LKB | ~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide | C20 H13 N5 O | 2 |
Water and common crystallization additives (EDO) are not listed.
Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity. Verdonck, S., Pu, S.Y., Sorrell, F.J. et al. J Med Chem (2019). DOI 10.1021/acs.jmedchem.9b00136 · 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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