8R9O
 
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | Cyclin-dependent kinase 7, ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9B
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8R9A
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9S
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8R9U
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | 分子名称: | 7-dimethylphosphoryl-3-[2-[[(3~{S})-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1~{H}-indole-6-carbonitrile, Cyclin-dependent kinase 7 | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2023-11-30 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.937 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8RU8
 | | A crystal form of a human CDK2-CDK7 chimera | | 分子名称: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 2 | | 著者 | Mukherjee, M, Cleasby, A. | | 登録日 | 2024-01-30 | | 公開日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 2024
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8FP1
 | | PKCeta kinase domain in complex with compound 2 | | 分子名称: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type | | 著者 | Johnson, E. | | 登録日 | 2023-01-03 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-04-26 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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5UG1
 | | Structure of Streptococcus pneumoniae peptidoglycan O-acetyltransferase A (OatA) C-terminal catalytic domain with methylsulfonyl adduct | | 分子名称: | Acyltransferase, SODIUM ION, methanesulfonic acid | | 著者 | Sychantha, D, Jones, C, Little, D.J, Moynihan, P.J, Robinson, H, Galley, N.F, Roper, D.I, Dowson, C.G, Howell, P.L, Clarke, A.J. | | 登録日 | 2017-01-06 | | 公開日 | 2017-10-25 | | 最終更新日 | 2017-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | In vitro characterization of the antivirulence target of Gram-positive pathogens, peptidoglycan O-acetyltransferase A (OatA).
PLoS Pathog., 13, 2017
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5UFY
 | | Structure of Streptococcus pneumoniae peptidoglycan O-acetyltransferase A (OatA) C-terminal catalytic domain | | 分子名称: | Acyltransferase, SODIUM ION | | 著者 | Sychantha, D, Jones, C, Little, D.J, Moynihan, P.J, Robinson, H, Galley, N.F, Roper, D.I, Dowson, C.G, Howell, P.L, Clarke, A.J. | | 登録日 | 2017-01-06 | | 公開日 | 2017-10-25 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | In vitro characterization of the antivirulence target of Gram-positive pathogens, peptidoglycan O-acetyltransferase A (OatA).
PLoS Pathog., 13, 2017
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7RX9
 | | Structure of autoinhibited P-Rex1 | | 分子名称: | Phosphatidylinositol 3,4,5-trisphosphate-dependent Rac exchanger 1 protein, Endolysin chimera, SULFATE ION | | 著者 | Ellisdon, A.M, Chang, Y. | | 登録日 | 2021-08-22 | | 公開日 | 2022-08-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.22 Å) | | 主引用文献 | Structure of the metastatic factor P-Rex1 reveals a two-layered autoinhibitory mechanism.
Nat.Struct.Mol.Biol., 29, 2022
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6CXO
 | | Complement component-9 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Complement component C9, ... | | 著者 | Law, R.H.P, Spicer, B.A, Caradoc-Davies, T.T. | | 登録日 | 2018-04-03 | | 公開日 | 2018-09-05 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | The first transmembrane region of complement component-9 acts as a brake on its self-assembly.
Nat Commun, 9, 2018
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8Q1V
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8Q2A
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8Q29
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8Q1W
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8Q28
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7KXL
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | 分子名称: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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7KXO
 | | BTK1 SOAKED WITH COMPOUND 24 | | 分子名称: | 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | 著者 | Viacava Follis, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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7KXN
 | | BTK1 SOAKED WITH COMPOUND 26 | | 分子名称: | 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | 著者 | Viacava Follis, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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7KXP
 | | BTK1 SOAKED WITH COMPOUND 25 | | 分子名称: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | 著者 | Viacava Follis, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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7KXQ
 | | BTK1 SOAKED WITH COMPOUND 30 | | 分子名称: | 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Isoform BTK-C of Tyrosine-protein kinase BTK | | 著者 | Viacava Follis, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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7KXM
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | 分子名称: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | | 著者 | Gardberg, A. | | 登録日 | 2020-12-04 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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6GI6
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 5-methyl core. | | 分子名称: | 1,2-ETHANEDIOL, 5-methyl-6-quinolin-5-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | | 著者 | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | 登録日 | 2018-05-10 | | 公開日 | 2018-05-23 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
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6GIP
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core. | | 分子名称: | 1,2-ETHANEDIOL, 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one, Activin receptor type-1, ... | | 著者 | Williams, E, Hudson, L, Bezerra, G.A, Sorrell, F, Mathea, S, Chen, Z, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | 登録日 | 2018-05-14 | | 公開日 | 2018-05-23 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
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6GIN
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group. | | 分子名称: | 1,2-ETHANEDIOL, 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one, Activin receptor type-1, ... | | 著者 | Williams, E, Hudson, L, Bezerra, G.A, Kopec, J, Mahajan, P, Kupinska, K, Hoelder, S, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | 登録日 | 2018-05-14 | | 公開日 | 2018-05-23 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Novel Quinazolinone Inhibitors of ALK2 Flip between Alternate Binding Modes: Structure-Activity Relationship, Structural Characterization, Kinase Profiling, and Cellular Proof of Concept.
J. Med. Chem., 61, 2018
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