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Structure paper

TitleStructure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 6745-6764, Year 2021
Publish dateSep 28, 2020 (structure data deposition date)
AuthorsWeber, C. / Sipos, M. / Paczal, A. / Balint, B. / Kun, V. / Foloppe, N. / Dokurno, P. / Massey, A.J. / Walmsley, D.L. / Hubbard, R.E. ...Weber, C. / Sipos, M. / Paczal, A. / Balint, B. / Kun, V. / Foloppe, N. / Dokurno, P. / Massey, A.J. / Walmsley, D.L. / Hubbard, R.E. / Murray, J. / Benwell, K. / Edmonds, T. / Demarles, D. / Bruno, A. / Burbridge, M. / Cruzalegui, F. / Kotschy, A.
External linksJ. Med. Chem. / PubMed:33975430
MethodsX-ray diffraction
Resolution1.9 - 2.9 Å
Structure data

PDB-7aj2:
Structure of DYRK1A in complex with compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7aj4:
Structure of DYRK1A in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7aj5:
Structure of DYRK1A in complex with compound 10
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7aj7:
Structure of DYRK1A in complex with compound 16
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-7aj8:
Structure of DYRK1A in complex with compound 25
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7aja:
Structure of DYRK1A in complex with compound 28
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7ajm:
Structure of DYRK1A in complex with compound 32
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-7ajs:
Structure of DYRK1A in complex with compound 33
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7ajv:
Structure of DYRK1A in complex with compound 38
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7ajw:
Structure of DYRK1A in complex with compound 46
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-7ajy:
Structure of DYRK1A in complex with compound 51
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-7ak2:
Structure of DYRK1A in complex with compound 53
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7aka:
Structure of DYRK1A in complex with compound 54
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7akb:
Structure of DYRK1A in complex with compound 56
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-7ake:
Structure of DYRK1A in complex with compound 58
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7akf:
Structure of DYRK2 in complex with compound 50
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-7akh:
Structure of DYRK2 in complex with compound 58
Method: X-RAY DIFFRACTION / Resolution: 2.85 Å

PDB-7akl:
Structure of DYRK1A in complex with compound 50
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-RJ5:
4-(4-methoxyphenyl)pyridin-2-amine

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-RHZ:
4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine

ChemComp-RHW:
4-(1-benzofuran-5-yl)pyridine-2,6-diamine

ChemComp-RHT:
4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine

ChemComp-RJ8:
4-(1-benzofuran-5-yl)pyridin-2-amine

ChemComp-RJ2:
1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine

ChemComp-RKW:
~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-RKH:
4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine

ChemComp-GOL:
GLYCEROL

ChemComp-RKK:
4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine

ChemComp-RKQ:
4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChemComp-RKZ:
4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChemComp-RHH:
4-[2-methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChemComp-PO4:
PHOSPHATE ION

ChemComp-RK2:
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChemComp-RJZ:
4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChemComp-RK8:
4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine

ChemComp-RK5:
4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / SERINE/THREONINE-PROTEIN KINASE / PHOSPHOPROTEIN / KINASE SELECTIVITY / SBDD / SMALL MOLECULE INHIBITOR

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