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Structure paper

TitleInhibition of Calcium Dependent Protein Kinase 1 (CDPK1) by Pyrazolopyrimidine Analogs Decreases Establishment and Reoccurrence of Central Nervous System Disease by Toxoplasma gondii.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 9976-9989, Year 2017
Publish dateDec 19, 2012 (structure data deposition date)
AuthorsRutaganira, F.U. / Barks, J. / Dhason, M.S. / Wang, Q. / Lopez, M.S. / Long, S. / Radke, J.B. / Jones, N.G. / Maddirala, A.R. / Janetka, J.W. ...Rutaganira, F.U. / Barks, J. / Dhason, M.S. / Wang, Q. / Lopez, M.S. / Long, S. / Radke, J.B. / Jones, N.G. / Maddirala, A.R. / Janetka, J.W. / El Bakkouri, M. / Hui, R. / Shokat, K.M. / Sibley, L.D.
External linksJ. Med. Chem. / PubMed:28933846
MethodsX-ray diffraction
Resolution2 - 2.44 Å
Structure data

PDB-4ihp:
Crystal structure of TgCDPK1 with inhibitor bound
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-5w80:
Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-237
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-5w8r:
Toxoplasma Gondii CDPK1 in complex with inhibitor 3CIB-PPI
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5w91:
Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-5w9e:
Toxoplasma Gondii CDPK1 in complex with inhibitor GXJ-186
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

Chemicals

ChemComp-1FB:
1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-UNX:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-9XJ:
3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-CA:
Unknown entry

ChemComp-9XV:
1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-9XP:
1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

ChemComp-9YJ:
1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Source
  • toxoplasma gondii (eukaryote)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Structural Genomics / Structural Genomics Consortium / SGC / Kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE / CDPK / PARASITOLOGY / ATP-BINDING / NUCLEOTIDE-BINDING / SERINE/THREONINE-PROTEIN KINASE

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