3BE9
 
 | | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities | | Descriptor: | 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Lu, J, Averill, A, Almassy, R, Chu, S. | | Deposit date: | 2007-11-16 | | Release date: | 2008-11-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities.
Bioorg.Med.Chem.Lett., 18, 2008
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2PVJ
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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2PVL
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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2PVK
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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2PVN
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | Casein kinase II subunit alpha, N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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2PVH
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | Casein kinase II subunit alpha, N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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2PVM
 | | Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2 | | Descriptor: | 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE, Casein kinase II subunit alpha | | Authors: | Nie, Z, Perretta, C, Erickson, P, Margosiak, S, Almassy, R, Lu, J, Averill, A, Yager, K.M, Chu, S. | | Deposit date: | 2007-05-09 | | Release date: | 2008-05-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis, and study of pyrazolo[1,5-a][1,3,5]triazine derivatives as potent inhibitors of protein kinase CK2.
Bioorg.Med.Chem.Lett., 17, 2007
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6CG1
 | | Crystal Structure of KDM4A with Compound 14 | | Descriptor: | 3-{[(4-fluorophenyl)methyl]amino}pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J, Nie, Z. | | Deposit date: | 2018-02-19 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structure-based design and discovery of potent and selective KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6CG2
 | | Crystal Structure of KDM4A with Compound 8 | | Descriptor: | 2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Hosfield, D.J, Nie, Z. | | Deposit date: | 2018-02-19 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structure-based design and discovery of potent and selective KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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3IL5
 | | Structure of E. faecalis FabH in complex with 2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid | | Descriptor: | 2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 3 | | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | | Deposit date: | 2009-08-06 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
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3IL6
 | | Structure of E. faecalis FabH in complex with 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid | | Descriptor: | 2-[({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxyphenyl}carbonyl)amino]benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 3, SULFATE ION | | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | | Deposit date: | 2009-08-06 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
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3IL9
 | | Structure of E. coli FabH | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | | Deposit date: | 2009-08-06 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
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3IL7
 | | Crystal structure of S. aureus FabH | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | | Deposit date: | 2009-08-06 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
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3IL3
 | | Structure of Haemophilus influenzae FabH | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3 | | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | | Deposit date: | 2009-08-06 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
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3IL4
 | | Structure of E. faecalis FabH in complex with acetyl CoA | | Descriptor: | 3-oxoacyl-[acyl-carrier-protein] synthase 3, ACETYL COENZYME *A | | Authors: | Gajiwala, K.S, Margosiak, S, Lu, J, Cortez, J, Su, Y, Nie, Z, Appelt, K. | | Deposit date: | 2009-08-06 | | Release date: | 2009-08-25 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structures of bacterial FabH suggest a molecular basis for the substrate specificity of the enzyme.
Febs Lett., 583, 2009
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4J52
 | | Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor | | Descriptor: | 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Hosfield, D.J, Skene, R.J. | | Deposit date: | 2013-02-07 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
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4J53
 | | Crystal structure of PLK1 in complex with TAK-960 | | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Hosfield, D.J, Skene, R.J. | | Deposit date: | 2013-02-07 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of TAK-960: An orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Bioorg.Med.Chem.Lett., 23, 2013
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8TUC
 | | Unphosphorylated CaMKK2 in complex with CC-8977 | | Descriptor: | (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid, 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Bernard, S.M, Shanmugasundaram, V, D'Agostino, L. | | Deposit date: | 2023-08-16 | | Release date: | 2023-12-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of Small Molecule Inhibitors and Ligand Directed Degraders of Calcium/Calmodulin Dependent Protein Kinase Kinase 1 and 2 (CaMKK1/2).
J.Med.Chem., 66, 2023
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6W4K
 | | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with CC-90011 | | Descriptor: | 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-1,6-dihydropyrimidin-4-yl]-2-fluorobenzonitrile, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Hosfield, D.J. | | Deposit date: | 2020-03-11 | | Release date: | 2020-10-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of CC-90011: A Potent and Selective Reversible Inhibitor of Lysine Specific Demethylase 1 (LSD1).
J.Med.Chem., 63, 2020
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6K13
 | | Crystal Structure Basis for BmLDH Complex | | Descriptor: | L-lactate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, OXAMIC ACID | | Authors: | Long, Y, Shen, Z. | | Deposit date: | 2019-05-09 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structures ofBabesia microtilactate dehydrogenase BmLDH reveal a critical role for Arg99 in catalysis.
Faseb J., 33, 2019
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5ZUU
 | | Crystal structure of AtCPSF30 YTH domain in complex with 10mer m6A-modified RNA | | Descriptor: | 30-kDa cleavage and polyadenylation specificity factor 30, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, ... | | Authors: | Wu, B, Nie, H, Li, S, Patel, D.J. | | Deposit date: | 2018-05-08 | | Release date: | 2019-05-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | CPSF30-L-mediated recognition of mRNA m6A modification controls alternative polyadenylation of nitrate signaling-related gene transcripts in Arabidopsis.
Mol Plant, 2021
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6J9D
 | | Babesia microti lactate dehydrogenase R99A (BmLDHR99A) | | Descriptor: | L-lactate dehydrogenase | | Authors: | Yu, L. | | Deposit date: | 2019-01-22 | | Release date: | 2019-10-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.904 Å) | | Cite: | Crystal structures ofBabesia microtilactate dehydrogenase BmLDH reveal a critical role for Arg99 in catalysis.
Faseb J., 33, 2019
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6K12
 | | Babesia microti lactate dehydrogenase apo form (BmLDH) | | Descriptor: | L-lactate dehydrogenase | | Authors: | Long, Y. | | Deposit date: | 2019-05-09 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.794 Å) | | Cite: | Crystal structures ofBabesia microtilactate dehydrogenase BmLDH reveal a critical role for Arg99 in catalysis.
Faseb J., 33, 2019
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5TT7
 | | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | | Descriptor: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, Tyrosine-protein kinase SYK | | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | | Deposit date: | 2016-11-01 | | Release date: | 2016-11-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
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5TR6
 | | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | | Descriptor: | 1,2-ETHANEDIOL, 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one, Tyrosine-protein kinase SYK | | Authors: | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | | Deposit date: | 2016-10-25 | | Release date: | 2016-11-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK).
Bioorg. Med. Chem. Lett., 26, 2016
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