6SM4
 
 | | AntF (apo): type II PKS acyl-carrier protein | | 分子名称: | Acyl carrier protein | | 著者 | Braeuer, A, Zhou, Q, Grammbitter, G.L.C, Schmalhofer, M, Ruehl, M, Kaila, V.R.I, Bode, H, Groll, M. | | 登録日 | 2019-08-21 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis.
Nat.Chem., 12, 2020
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8PVP
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FGJG18 | | 分子名称: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]isoquinoline-5-sulfonamide | | 著者 | Kraemer, A, Greco, F, Gerninghaus, J, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-07-18 | | 公開日 | 2023-09-20 | | 最終更新日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
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6SMD
 | | PlMCAT:AntF (holo): type II PKS acyl-carrier protein in complex with its malonyl-transacylase | | 分子名称: | Acyl carrier protein, Malonyl CoA-acyl carrier protein transacylase | | 著者 | Braeuer, A, Zhou, Q, Grammbitter, G.L.C, Schmalhofer, M, Ruehl, M, Kaila, V.R.I, Bode, H, Groll, M. | | 登録日 | 2019-08-21 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis.
Nat.Chem., 12, 2020
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8PVO
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FG5 | | 分子名称: | 1,2-ETHANEDIOL, 2-[1-(1,3-benzothiazol-6-ylsulfonyl)piperidin-4-yl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]ethanamine, Casein kinase II subunit alpha, ... | | 著者 | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-07-18 | | 公開日 | 2023-09-20 | | 最終更新日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting.
Eur.J.Med.Chem., 276, 2024
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6SM6
 | | AntF (holo): type II PKS acyl-carrier protein | | 分子名称: | Acyl carrier protein | | 著者 | Braeuer, A, Zhou, Q, Grammbitter, G.L.C, Schmalhofer, M, Ruehl, M, Kaila, V.R.I, Bode, H, Groll, M. | | 登録日 | 2019-08-21 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis.
Nat.Chem., 12, 2020
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8P07
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((3-(4H-1,2,4-triazol-4-yl)phenyl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | 分子名称: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-[[3-(1,2,4-triazol-4-yl)phenyl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | | 著者 | Kraemer, A, Ong, H.W, Yang, X, Bown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-05-09 | | 公開日 | 2023-05-17 | | 最終更新日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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6SMO
 | | AntDE:AntF (apo): type II PKS acyl-carrier protein in complex with its ketosynthase bound to the hexaketide | | 分子名称: | 3,5,7,9,11-pentakis(oxidanylidene)dodecanal, Acyl carrier protein, Ketoacyl_synth_N domain-containing protein, ... | | 著者 | Braeuer, A, Zhou, Q, Grammbitter, G.L.C, Schmalhofer, M, Ruehl, M, Kaila, V.R.I, Bode, H, Groll, M. | | 登録日 | 2019-08-22 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis.
Nat.Chem., 12, 2020
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6Z83
 | | CK2 alpha bound to chemical probe SGC-CK2-1 | | 分子名称: | Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | 著者 | Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-06-02 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.171 Å) | | 主引用文献 | Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
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8P06
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with 5-((2-(4H-1,2,4-triazol-4-yl)pyridin-4-yl)amino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile | | 分子名称: | 7-(cyclopropylamino)-5-[[2-(1,2,4-triazol-4-yl)pyridin-4-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, SULFATE ION | | 著者 | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2023-05-09 | | 公開日 | 2023-06-21 | | 最終更新日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5- a ]pyrimidine Host CSNK2 Inhibitors for Combatting beta-Coronavirus Replication.
J.Med.Chem., 67, 2024
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6Z84
 | | CK2 alpha bound to chemical probe SGC-CK2-1 derivative | | 分子名称: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]ethanamide | | 著者 | Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-06-02 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
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5G1B
 | | Bordetella Alcaligenes HDAH native | | 分子名称: | DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, PENTAETHYLENE GLYCOL, ... | | 著者 | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | | 登録日 | 2016-03-24 | | 公開日 | 2017-04-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket.
Biochim. Biophys. Acta, 1861, 2017
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5G13
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5G0X
 | | Pseudomonas aeruginosa HDAH bound to acetate. | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, HDAH, ... | | 著者 | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | | 登録日 | 2016-03-23 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
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8BB4
 | | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with C3 linker | | 分子名称: | Elongin-B, Elongin-C, WD repeat-containing protein 5, ... | | 著者 | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-10-12 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
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8BB5
 | | Structure of human WDR5 and pVHL:ElonginC:ElonginB bound to PROTAC with Aryl linker | | 分子名称: | 1,2-ETHANEDIOL, Elongin-B, Elongin-C, ... | | 著者 | Kraemer, A, Doelle, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-10-12 | | 公開日 | 2022-11-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
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8C13
 | | Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48 | | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Kraemer, A, Weckesser, J, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-12-20 | | 公開日 | 2022-12-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
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5G1A
 | | Bordetella Alcaligenes HDAH bound to PFSAHA | | 分子名称: | 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide, DI(HYDROXYETHYL)ETHER, HISTONE DEACETYLASE-LIKE AMIDOHYDROLASE, ... | | 著者 | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | | 登録日 | 2016-03-24 | | 公開日 | 2017-04-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | The thermodynamic signature of ligand binding to histone deacetylase-like amidohydrolases is most sensitive to the flexibility in the L2-loop lining the active site pocket.
Biochim. Biophys. Acta, 1861, 2017
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6GJK
 | | A degradation product of PD 404182 (P2742) bound to Histone Deacetylase-like Amidohydrolase | | 分子名称: | 2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol, ACETATE ION, D-MALATE, ... | | 著者 | Kraemer, A, Meyer-Almes, F.J. | | 登録日 | 2018-05-16 | | 公開日 | 2019-01-16 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Covalent inhibition of histone deacetylase 8 by 3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine.
Biochim Biophys Acta Gen Subj, 1863, 2019
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6YUL
 | | CK2 alpha bound to Macrocycle | | 分子名称: | 7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | | 著者 | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-27 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor.
Eur.J.Med.Chem., 208, 2020
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6YUM
 | | CK2 alpha bound to unclosed Macrocycle | | 分子名称: | 4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid, Casein kinase II subunit alpha, SULFATE ION | | 著者 | Kraemer, A, Hanke, T, Kurz, C, Celik, I, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-04-27 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Optimization of pyrazolo[1,5-a]pyrimidines lead to the identification of a highly selective casein kinase 2 inhibitor.
Eur.J.Med.Chem., 208, 2020
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6SMP
 | | AntDE:AntF (holo): type II PKS acyl-carrier protein in complex with its ketosynthase bound to the hexaketide | | 分子名称: | (2~{R})-3,3-dimethyl-2-oxidanyl-~{N}-[3-oxidanylidene-3-[2-[(1~{R},4~{Z},6~{Z},8~{Z})-1,5,7,9-tetrakis(oxidanyl)-3,11-bis(oxidanylidene)dodeca-4,6,8-trienyl]sulfanylethylamino]propyl]-4-[tris(oxidanyl)-$l^{5}-phosphanyl]oxy-butanamide, Acyl carrier protein, Ketoacyl_synth_N domain-containing protein, ... | | 著者 | Braeuer, A, Zhou, Q, Grammbitter, G.L.C, Schmalhofer, M, Ruehl, M, Kaila, V.R.I, Bode, H, Groll, M. | | 登録日 | 2019-08-22 | | 公開日 | 2020-05-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural snapshots of the minimal PKS system responsible for octaketide biosynthesis.
Nat.Chem., 12, 2020
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5G10
 | | Pseudomonas aeruginosa HDAH bound to 9,9,9 trifluoro-8,8-dihydroy-N-phenylnonanamide | | 分子名称: | 9,9,9-tris(fluoranyl)-8,8-bis(oxidanyl)-~{N}-phenyl-nonanamide, HDAH, POTASSIUM ION, ... | | 著者 | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | | 登録日 | 2016-03-23 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
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5G11
 | | Pseudomonas aeruginosa HDAH bound to PFSAHA. | | 分子名称: | 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide, HDAH, POTASSIUM ION, ... | | 著者 | Kraemer, A, Meyer-Almes, F.J, Yildiz, O. | | 登録日 | 2016-03-23 | | 公開日 | 2016-11-30 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Crystal Structure of a Histone Deacetylase Homologue from Pseudomonas aeruginosa.
Biochemistry, 55, 2016
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3NM7
 | | Crystal Structure of Borrelia burgdorferi Pur-alpha | | 分子名称: | 1,2-ETHANEDIOL, MAGNESIUM ION, Uncharacterized protein | | 著者 | Graebsch, A, Roche, S, Kostrewa, D, Niessing, D. | | 登録日 | 2010-06-22 | | 公開日 | 2010-10-06 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Of Bits and Bugs - on the use of bioinformatics and a bacterial crystal structure to solve a eukaryotic repeat-protein structure.
Plos One, 5, 2010
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5G0Y
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