4WG3
 
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4TZR
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561 | | Descriptor: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | | Authors: | Merritt, E.A. | | Deposit date: | 2014-07-10 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-27 | | 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
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4JBV
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3SX9
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6OJE
 | | Dimeric structure of LRRK2 GTPase domain | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2, MAGNESIUM ION | | Authors: | Hoang, Q.Q, Wu, C.X, Liao, J, Park, Y. | | Deposit date: | 2019-04-11 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural basis for conformational plasticity in the GTPase domain of the Parkinson's disease-associated protein LRRK2
To Be Published
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6OJF
 | | Dimeric structure of LRRK2 GTPase domain | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2, MAGNESIUM ION | | Authors: | Hoang, Q.Q, Wu, C.X, Liao, J, Park, Y. | | Deposit date: | 2019-04-11 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis for conformational plasticity in the GTPase domain of the Parkinson's disease-associated protein LRRK2
To be published
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6XAF
 | | 1.9A crystal structure of the GTPase domain of Parkinson's disease-associated protein LRRK2 carrying R1398H | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2, MAGNESIUM ION | | Authors: | Hoang, Q.Q, Liao, J, Huang, X, Park, Y, Wu, C.X. | | Deposit date: | 2020-06-04 | | Release date: | 2021-06-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | Structural basis for conformational plasticity in the GTPase domain of the Parkinson's disease-associated protein LRRK2
To be Published
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7KQD
 | | Prefusion RSV F Bound to RV521 | | Descriptor: | 1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one, Fusion glycoprotein F0, SULFATE ION | | Authors: | McLellan, J.S. | | Deposit date: | 2020-11-14 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Discovery of Sisunatovir (RV521), an Inhibitor of Respiratory Syncytial Virus Fusion.
J.Med.Chem., 64, 2021
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3SXF
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-89 | | Descriptor: | 1,2-ETHANEDIOL, 3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1, ... | | Authors: | Larson, E.T, Merritt, E.A. | | Deposit date: | 2011-07-14 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | 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
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3T3V
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-87 | | Descriptor: | 1,2-ETHANEDIOL, 3-(6-methoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1 | | Authors: | Larson, E.T, Merritt, E.A. | | Deposit date: | 2011-07-25 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | 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
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3T3U
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-130 | | Descriptor: | 1,2-ETHANEDIOL, 3-(6-methoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-domain protein kinase 1, ... | | Authors: | Larson, E.T, Merritt, E.A. | | Deposit date: | 2011-07-25 | | Release date: | 2012-03-14 | | Last modified: | 2023-09-13 | | 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
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3IMR
 | | Transthyretin in complex with (E)-2,6-dibromo-4-(2,6-dichlorostyryl)phenol | | Descriptor: | 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol, Transthyretin | | Authors: | Connelly, S, Wilson, I.A. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IMW
 | | Transthyretin in complex with (E)-2,6-dibromo-4-(2,6-dimethoxystyryl)aniline | | Descriptor: | 2,6-dibromo-4-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]aniline, Transthyretin | | Authors: | Connelly, S, Wilson, I.A. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IMS
 | | Transthyretin in complex with 2,6-dibromo-4-(2,6-dichlorophenethyl)phenol | | Descriptor: | 2,6-dibromo-4-[2-(2,6-dichlorophenyl)ethyl]phenol, Transthyretin | | Authors: | Connelly, S, Wilson, I.A. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IMT
 | | Transthyretin in complex with (E)-4-(4-aminostyryl)-2,6-dibromophenol | | Descriptor: | 4-[(E)-2-(4-aminophenyl)ethenyl]-2,6-dibromophenol, Transthyretin | | Authors: | Connelly, S, Wilson, I. | | Deposit date: | 2009-08-11 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J.Am.Chem.Soc., 132, 2010
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3IMU
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3IMV
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4Y5Q
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4M84
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4WG4
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4ONA
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6BFA
 | | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1553 | | Descriptor: | 1-{4-amino-3-[6-(cyclopropyloxy)naphthalen-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | | Authors: | Merritt, E.A. | | Deposit date: | 2017-10-26 | | Release date: | 2017-12-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 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
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