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Structure paper

TitleDesign and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 10312-10332, Year 2021
Publish dateJan 14, 2021 (structure data deposition date)
AuthorsWilliamson, D.S. / Smith, G.P. / Mikkelsen, G.K. / Jensen, T. / Acheson-Dossang, P. / Badolo, L. / Bedford, S.T. / Chell, V. / Chen, I.J. / Dokurno, P. ...Williamson, D.S. / Smith, G.P. / Mikkelsen, G.K. / Jensen, T. / Acheson-Dossang, P. / Badolo, L. / Bedford, S.T. / Chell, V. / Chen, I.J. / Dokurno, P. / Hentzer, M. / Newland, S. / Ray, S.C. / Shaw, T. / Surgenor, A.E. / Terry, L. / Wang, Y. / Christensen, K.V.
External linksJ. Med. Chem. / PubMed:34184879
MethodsX-ray diffraction
Resolution1.8 - 2.74 Å
Structure data

PDB-7bjd:
Crystal structure of CHK1-10pt-mutant complex with compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7bje:
Crystal structure of CHK1-10pt-mutant complex with adenine
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7bjh:
Crystal structure of CHK1-10pt-mutant complex with compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7bjj:
Crystal structure of CHK1-10pt-mutant complex with compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-7bjm:
Crystal structure of CHK1-10pt-mutant complex with compound 10
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7bjo:
Crystal structure of CHK1-10pt-mutant complex with compound 13
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-7bjr:
Crystal structure of CHK1-10pt-mutant complex with compound 18
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7bjx:
Crystal structure of CHK1-10pt-mutant complex with compound 26
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-7bk1:
Crystal structure of CHK1-10pt-mutant complex with compound 32
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7bk2:
Crystal structure of CHK1-10pt-mutant complex with compound 44
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7bk3:
Crystal structure of CHK1-10pt-mutant complex with compound 45
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7bkn:
Crystal structure of CHK1 complex with adenine
Method: X-RAY DIFFRACTION / Resolution: 2.74 Å

PDB-7bko:
Crystal structure of CHK1 complex with compound 9
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-TVT:
2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ADE:
ADENINE

ChemComp-42C:
N,N-dimethyl-7H-purin-6-amine

ChemComp-TVW:
1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-TW2:
4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-TWK:
4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-TWH:
4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-U0Q:
4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-U0N:
4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-U0K:
4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-U0T:
4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PARKINSON'S DISEASE / LEUCINE-RICH REPEAT KINASE 2 / LRRK2 / CHECKPOINT KINASE 1 / CHK1 / MUTANT / SURROGATE / KINASE INHIBITOR / SBDD

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