Author results

3WNR
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MULTIPLE BINDING MODES OF BENZYL ISOTHIOCYANATE INHIBITOR COMPLEXED WITH MACROPHAGE MIGRATION INHIBITORY FACTOR
Descriptor:Macrophage migration inhibitory factor, N-benzylthioformamide, SULFATE ION, ...
Authors:Spencer, E.S., Dale, E.J., Gommans, A.L., Rutledge, M.T., Gamble, A.B., Smith, R.A.J., Wilbanks, S.M., Hampton, M.B., Tyndall, J.D.A.
Deposit date:2013-12-16
Release date:2014-03-05
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.008 Å)
Cite:Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
3WNS
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ALLYL ISOTHIOCYANATE INHIBITOR COMPLEXED WITH MACROPHAGE MIGRATION INHIBITORY FACTOR
Descriptor:Macrophage migration inhibitory factor, N-prop-2-en-1-ylthioformamide, SULFATE ION, ...
Authors:Spencer, E.S., Dale, E.J., Gommans, A.L., Rutledge, M.T., Gamble, A.B., Smith, R.A.J., Wilbanks, S.M., Hampton, M.B., Tyndall, J.D.A.
Deposit date:2013-12-16
Release date:2014-03-05
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (1.658 Å)
Cite:Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
3WNT
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MULTIPLE BINDING MODES OF BENZYL ISOTHIOCYANATE INHIBITOR COMPLEXED WITH MACROPHAGE MIGRATION INHIBITORY FACTOR
Descriptor:Macrophage migration inhibitory factor, N-benzylthioformamide, SULFATE ION, ...
Authors:Spencer, E.S., Dale, E.J., Gommans, A.L., Rutledge, M.T., Gamble, A.B., Smith, R.A.J., Wilbanks, S.M., Hampton, M.B., Tyndall, J.D.A.
Deposit date:2013-12-16
Release date:2014-03-05
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (2.074 Å)
Cite:Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
4OSF
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4-(2-ISOTHIOCYANATOETHYL)PHENOL INHIBITOR COMPLEXED WITH MACROPHAGE MIGRATION INHIBITORY FACTOR
Descriptor:Macrophage migration inhibitory factor, N-[2-(4-hydroxyphenyl)ethyl]thioformamide, SULFATE ION, ...
Authors:Spencer, E.S., Dale, E.J., Gommans, A.L., Vo, C.T., Rutledge, M.T., Nakatani, Y., Gamble, A.B., Smith, R.A.J., Wilbanks, S.M., Hampton, M.B., Tyndall, J.D.A.
Deposit date:2014-02-12
Release date:2014-03-12
Last modified:2015-04-01
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
4OYQ
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(6-ISOTHIOCYANATOHEXYL)BENZENE INHIBITOR COMPLEXED WITH MACROPHAGE MIGRATION INHIBITORY FACTOR
Descriptor:Macrophage migration inhibitory factor, 6-isothiocyanatohexylbenzene, SULFATE ION, ...
Authors:Spencer, E.S., Dale, E.J., Gommans, A.L., Vo, C.T., Rutledge, M.T., Nakatani, Y., Gamble, A.B., Smith, R.A.J., Wilbanks, S.M., Hampton, M.B., Tyndall, J.D.A.
Deposit date:2014-02-12
Release date:2014-03-05
Last modified:2014-08-06
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:To be published
To be published
3SX9
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH BUMPED KINASE INHIBITOR, RM-1-132
Descriptor:Calmodulin-domain protein kinase 1, 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Larson, E.T., Merritt, E.A.
Deposit date:2011-07-14
Release date:2012-03-14
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
J.Med.Chem., 55, 2012
3SXF
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH BUMPED KINASE INHIBITOR, RM-1-89
Descriptor:Calmodulin-domain protein kinase 1, 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, ...
Authors:Larson, E.T., Merritt, E.A.
Deposit date:2011-07-14
Release date:2012-03-14
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
J.Med.Chem., 55, 2012
3T3U
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH BUMPED KINASE INHIBITOR, RM-1-130
Descriptor:Calmodulin-domain protein kinase 1, 3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, DIMETHYL SULFOXIDE, ...
Authors:Larson, E.T., Merritt, E.A.
Deposit date:2011-07-25
Release date:2012-03-14
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
J.Med.Chem., 55, 2012
3T3V
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH BUMPED KINASE INHIBITOR, RM-1-87
Descriptor:Calmodulin-domain protein kinase 1, 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, 1,2-ETHANEDIOL
Authors:Larson, E.T., Merritt, E.A.
Deposit date:2011-07-25
Release date:2012-03-14
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
J.Med.Chem., 55, 2012
3UPX
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1300
Descriptor:Calmodulin-domain protein kinase 1, [2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2011-11-18
Release date:2012-03-14
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
J.Med.Chem., 55, 2012
3UPZ
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH BUMPLESS BKI ANALOG UW1243
Descriptor:Calmodulin-domain protein kinase 1, 1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2011-11-18
Release date:2012-03-14
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
J.Med.Chem., 55, 2012
3UQF
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C-SRC KINASE DOMAIN IN COMPLEX WITH BKI RM-1-89
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2011-11-20
Release date:2012-03-14
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
J.Med.Chem., 55, 2012
3UQG
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C-SRC KINASE DOMAIN IN COMPLEX WITH BUMPLESS BKI ANALOG UW1243
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2011-11-20
Release date:2012-03-14
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
J.Med.Chem., 55, 2012
3V51
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR RM-1-176
Descriptor:Calmodulin-domain protein kinase 1, 3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2011-12-15
Release date:2012-03-14
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
J.Med.Chem., 55, 2012
3V5P
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1288
Descriptor:Calmodulin-domain protein kinase 1, 3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2011-12-16
Release date:2012-03-14
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
J.Med.Chem., 55, 2012
3V5T
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1299
Descriptor:Calmodulin-domain protein kinase 1, 1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2011-12-16
Release date:2012-03-14
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
J.Med.Chem., 55, 2012
4DGG
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C-SRC KINASE DOMAIN IN COMPLEX WITH RM-1-176
Descriptor:Proto-oncogene tyrosine-protein kinase Src, 3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2012-01-25
Release date:2012-10-10
Last modified:2013-01-02
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Active site profiling reveals coupling between domains in SRC-family kinases.
Nat.Chem.Biol., 9, 2013
4JBV
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1268
Descriptor:Calmodulin-domain protein kinase 1, 1-[(1-methylpiperidin-4-yl)methyl]-3-[6-(2-methylpropoxy)naphthalen-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A., Larson, E.T.
Deposit date:2013-02-20
Release date:2014-03-19
Last modified:2014-03-26
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Development of potent and selective Plasmodium falciparum calcium-dependent protein kinase 4 (PfCDPK4) inhibitors that block the transmission of malaria to mosquitoes.
Eur.J.Med.Chem., 74, 2014
4M84
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1455
Descriptor:Calmodulin-domain protein kinase 1, 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
Authors:Merritt, E.A.
Deposit date:2013-08-12
Release date:2013-10-02
Last modified:2014-03-05
Method:X-RAY DIFFRACTION (1.998 Å)
Cite:Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
ACS Med Chem Lett, 5, 2014
4ONA
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1517
Descriptor:Calmodulin-domain protein kinase 1, 5-amino-1-tert-butyl-3-(7-ethoxyquinolin-3-yl)-1H-pyrazole-4-carboxamide
Authors:Merritt, E.A.
Deposit date:2014-01-28
Release date:2014-03-19
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
ACS Med Chem Lett, 5, 2014
4TZR
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1561
Descriptor:Calmodulin-domain protein kinase 1, 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
Authors:Merritt, E.A.
Deposit date:2014-07-10
Release date:2014-08-27
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis.
J. Med. Chem., 59, 2016
4WG3
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1610
Descriptor:Calmodulin-domain protein kinase 1, 3-(7-ethoxynaphthalen-2-yl)-1-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A.
Deposit date:2014-09-17
Release date:2014-10-15
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1610
to be published
4WG4
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1613
Descriptor:Calmodulin-domain protein kinase 1, 3-(7-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Authors:Merritt, E.A.
Deposit date:2014-09-17
Release date:2014-10-15
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1613
to be published
4WG5
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CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM TOXOPLASMA GONDII (TGCDPK1) IN COMPLEX WITH INHIBITOR UW1647
Descriptor:Calmodulin-domain protein kinase 1, 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide
Authors:Merritt, E.A.
Deposit date:2014-09-17
Release date:2014-10-15
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647
to be published
4Y5Q
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ACTIVATED CALCIUM-DEPENDENT PROTEIN KINASE 1 FROM CRYPTOSPORIDIUM PARVUM (CPCDPK1) IN COMPLEX WITH AMP
Descriptor:Calmodulin-domain protein kinase 1, putative, CALCIUM ION, ...
Authors:Merritt, E.A., Larson, E.T., Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
Deposit date:2015-02-11
Release date:2015-02-25
Last modified:2017-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Activated Calcium-Dependent Protein Kinase 1 from Cryptosporidium parvum (CpCDPK1) in complex with AMP
To Be Published
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