6S1X
 
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6X8E
 | | Crystal structure of JAK2 with Compound 11 | | Descriptor: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | Authors: | Vajdos, F.F, Knafels, J.D. | | Deposit date: | 2020-06-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6X8G
 | | Crystal structure of TYK2 with Compound 22 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile | | Authors: | Vajdos, F.F, Knafels, J.D. | | Deposit date: | 2020-06-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
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6X8F
 | | Crystal structure of TYK2 with Compound 11 | | Descriptor: | Non-receptor tyrosine-protein kinase TYK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | | Authors: | Vajdos, F.F, Knafels, J.D. | | Deposit date: | 2020-06-01 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases.
J.Med.Chem., 63, 2020
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7Q10
 | | Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B | | Descriptor: | 3N methyl nemycin B, ACETATE ION, Aminoglycoside N(3)-acetyltransferase III, ... | | Authors: | Pontillo, N, Guskov, A. | | Deposit date: | 2021-10-17 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | 3-N-alkylation in aminoglycoside antibiotic neomycin B overcomes bacterial resistance mediated by acetyltransferase (3) IIIa
To Be Published
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2RG6
 | | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J | | Descriptor: | 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Sack, J.S. | | Deposit date: | 2007-10-02 | | Release date: | 2008-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
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7Q1D
 | | Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Aminoglycoside N(3)-acetyltransferase III, CHLORIDE ION, ... | | Authors: | Pontillo, N, Guskov, A. | | Deposit date: | 2021-10-18 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | 3-N-alkylation in aminoglycoside antibiotic neomycin B overcomes bacterial resistance mediated by acetyltransferase (3) IIIa
To Be Published
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7Q1X
 | | Acetyltrasferase(3) type IIIa in complex with neomycin B | | Descriptor: | Aminoglycoside N(3)-acetyltransferase III, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Pontillo, N, Guskov, A. | | Deposit date: | 2021-10-21 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The 3-N-alkylation of the neomycin B outmaneuvers the aminoglycoside resistant enzyme acetyltransferase(3)IIIa via an unexpected mechanism
To Be Published
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7Q0Q
 | | Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B | | Descriptor: | 3N methyl nemycin B, ACETATE ION, Aminoglycoside N(3)-acetyltransferase III, ... | | Authors: | Pontillo, N, Guskov, A. | | Deposit date: | 2021-10-16 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The 3-N-alkylation of the neomycin B outmaneuvers the aminoglycoside resistant enzyme acetyltransferase(3)IIIa via an unexpected mechanism
To Be Published
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2RG5
 | | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11B | | Descriptor: | Mitogen-activated protein kinase 14, N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | | Authors: | Sack, J.S. | | Deposit date: | 2007-10-02 | | Release date: | 2008-01-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
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6VNS
 | | Crystal structure of TYK2 kinase with compound 13 | | Descriptor: | (1R,2R)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
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6VNY
 | | Crystal structure of TYK2 kinase with compound 10 | | Descriptor: | N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Vajdos, F.F. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Bioorg.Med.Chem., 28, 2020
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8IYX
 | | Cryo-EM structure of the GPR34 receptor in complex with the antagonist YL-365 | | Descriptor: | 1-[4-(3-chlorophenyl)phenyl]carbonyl-4-[2-(4-phenylmethoxyphenyl)ethanoylamino]piperidine-4-carboxylic acid, Probable G-protein coupled receptor 34,YL-365 | | Authors: | Jia, G.W, Wang, X, Zhang, C.B, Dong, H.H, Su, Z.M. | | Deposit date: | 2023-04-06 | | Release date: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.34 Å) | | Cite: | Cryo-EM structures of human GPR34 enable the identification of selective antagonists.
Proc.Natl.Acad.Sci.USA, 120, 2023
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4QQG
 | | Crystal structure of an N-terminal HTATIP fragment | | Descriptor: | Histone acetyltransferase KAT5, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Wernimont, A.K, Dobrovetsky, E, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-27 | | Release date: | 2014-07-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and histone binding studies of the chromo barrel domain of TIP60.
FEBS Lett., 592, 2018
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1FJ1
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7YQE
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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4N75
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6H86
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7V2Z
 | | ZIKV NS3helicase in complex with ssRNA and ATP-Mn2+ | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Core protein, MANGANESE (II) ION, ... | | Authors: | Lin, M.M, Yang, H.T. | | Deposit date: | 2021-08-10 | | Release date: | 2022-08-17 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.10101676 Å) | | Cite: | Structural Basis of Zika Virus Helicase in RNA Unwinding and ATP Hydrolysis.
Acs Infect Dis., 8, 2022
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4U81
 | | MEK1 Kinase bound to small molecule inhibitor G659 | | Descriptor: | 8-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-7-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Robarge, K.D, Ultsch, M.H, Weismann, C. | | Deposit date: | 2014-07-31 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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4U7Z
 | | Mitogen-Activated Protein Kinase Kinase (MEK1) bound to G805 | | Descriptor: | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Robarge, K.D, Ultsch, M.H, Wiesmann, C. | | Deposit date: | 2014-07-31 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.805 Å) | | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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4U80
 | | MEK 1 kinase bound to G799 | | Descriptor: | 3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | | Authors: | Ultsch, M.H, Robarge, K.D, Weismann, C. | | Deposit date: | 2014-07-31 | | Release date: | 2014-09-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure based design of novel 6,5 heterobicyclic mitogen-activated protein kinase kinase (MEK) inhibitors leading to the discovery of imidazo[1,5-a] pyrazine G-479.
Bioorg.Med.Chem.Lett., 24, 2014
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3I6D
 | | Crystal structure of PPO from bacillus subtilis with AF | | Descriptor: | 5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, PHOSPHATE ION, ... | | Authors: | Shen, Y. | | Deposit date: | 2009-07-06 | | Release date: | 2009-12-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural insight into unique properties of protoporphyrinogen oxidase from Bacillus subtilis
J.Struct.Biol., 170, 2010
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