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Structure paper

TitleMultiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 2803-2810, Year 2012
Publish dateJul 14, 2011 (structure data deposition date)
AuthorsLarson, E.T. / Ojo, K.K. / Murphy, R.C. / Johnson, S.M. / Zhang, Z. / Kim, J.E. / Leibly, D.J. / Fox, A.M. / Reid, M.C. / Dale, E.J. ...Larson, E.T. / Ojo, K.K. / Murphy, R.C. / Johnson, S.M. / Zhang, Z. / Kim, J.E. / Leibly, D.J. / Fox, A.M. / Reid, M.C. / Dale, E.J. / Perera, B.G. / Kim, J. / Hewitt, S.N. / Hol, W.G. / Verlinde, C.L. / Fan, E. / Van Voorhis, W.C. / Maly, D.J. / Merritt, E.A.
External linksJ. Med. Chem. / PubMed:22369268
MethodsX-ray diffraction
Resolution1.95 - 2.65 Å
Structure data

PDB-3sx9:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-132
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-3sxf:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-89
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-3t3u:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3t3v:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-87
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-3upx:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1300
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-3upz:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumpless BKI analog UW1243
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3uqf:
c-SRC kinase domain in complex with BKI RM-1-89
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-3uqg:
c-SRC kinase domain in complex with bumpless BKI analog UW1243
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-3v51:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor RM-1-176
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-3v5p:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1288
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3v5t:
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1299
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

Chemicals

ChemComp-BK7:
3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-HOH:
WATER / Water

ChemComp-BK5:
3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

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

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-BK6:
3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-BK4:
3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-B6A:
[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone

ChemComp-B5A:
1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-I76:
3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-C88:
3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-UW9:
1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Source
  • toxoplasma gondii (eukaryote)
  • gallus gallus (chicken)
Keywordstransferase/transferase inhibitor / serine/threonine protein kinase / transferase / calcium-binding / ATP-binding / calmodulin / EF hand / bumped kinase inhibitor / transferase-transferase inhibitor complex / tyrosine protein kinase / kinase domain / inhibitor

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