8PVO
| Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with allosteric compound FG5 | Descriptor: | 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, ... | Authors: | Kraemer, A, Greco, F, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-07-18 | Release date: | 2023-09-20 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Synthesis and evaluation of chemical linchpins for highly selective CK2 alpha targeting. Eur.J.Med.Chem., 276, 2024
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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 | Descriptor: | 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 | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-06-21 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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8BGC
| Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with compound 2 (AA-CS-9-003) | Descriptor: | 5-[(phenylmethyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid, Casein kinase II subunit alpha, SULFATE ION | Authors: | Kraemer, A, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-10-27 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of a Potent and Selective Naphthyridine-Based Chemical Probe for Casein Kinase 2. Acs Med.Chem.Lett., 14, 2023
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8P05
| Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with Leucettinib-92 | Descriptor: | (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Casein kinase II subunit alpha, SULFATE ION | Authors: | Kraemer, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B. J.Med.Chem., 66, 2023
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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 | Descriptor: | 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, ... | Authors: | Kraemer, A, Ong, H.W, Yang, X, Bown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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8P04
| Crystal structure of human CLK1 in complex with Leucettinib-92 | Descriptor: | (4~{Z})-2-(1-adamantylamino)-4-(1,3-benzothiazol-6-ylmethylidene)-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | Authors: | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Leucettinibs, a Class of DYRK/CLK Kinase Inhibitors Inspired by the Marine Sponge Natural Product Leucettamine B. J.Med.Chem., 66, 2023
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8QWK
| Structure of p53 cancer mutant Y126C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, ZINC ION | Authors: | Markl, A.M, Balourdas, D.I, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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8QWL
| Structure of p53 cancer mutant Y163C | Descriptor: | 1,2-ETHANEDIOL, Cellular tumor antigen p53, MALONATE ION, ... | Authors: | Balourdas, D.I, Markl, A.M, Kraemer, A, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-19 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Dis, 15, 2024
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7QGP
| STK10 (LOK) bound to Macrocycle CKJB51 | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2021-12-09 | Release date: | 2022-01-26 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | STK10 bound to CKJB51 To Be Published
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6ZIW
| The IRAK3 Pseudokinase Domain Bound To ATPgammaS | Descriptor: | Interleukin-1 receptor-associated kinase 3, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, SULFATE ION | Authors: | Mathea, S, Chatterjee, D, Preuss, F, Kraemer, A, Knapp, S. | Deposit date: | 2020-06-26 | Release date: | 2020-07-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | The IRAK3 Pseudokinase Domain Bound To ATPgammaS To Be Published
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6T6F
| Crystal structure of human calmodulin-dependent protein kinase 1D (CAMK1D) bound to compound 8 (CS275) | Descriptor: | 2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide, Calcium/calmodulin-dependent protein kinase type 1D | Authors: | Sorrell, F, Kraemer, A, Butterworth, S, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-10-18 | Release date: | 2020-01-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | CAMK1D bound to CS275 To Be Published
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2M0G
| Structure, phosphorylation and U2AF65 binding of the Nterminal Domain of splicing factor 1 during 3 splice site Recognition | Descriptor: | Splicing factor 1, Splicing factor U2AF 65 kDa subunit | Authors: | Madl, T, Sattler, M, Zhang, Y, Bagdiul, I, Kern, T, Kang, H, Zou, P, Maeusbacher, N, Sieber, S.A, Kraemer, A. | Deposit date: | 2012-10-25 | Release date: | 2013-01-30 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition. Nucleic Acids Res., 41, 2013
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2M09
| Structure, phosphorylation and U2AF65 binding of the Nterminal Domain of splicing factor 1 during 3 splice site Recognition | Descriptor: | Splicing factor 1 | Authors: | Madl, T, Sattler, M, Zhang, Y, Bagdiul, I, Kern, T, Kang, H, Zou, P, Maeusbacher, N, Sieber, S.A, Kraemer, A. | Deposit date: | 2012-10-22 | Release date: | 2013-01-30 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Structure, phosphorylation and U2AF65 binding of the N-terminal domain of splicing factor 1 during 3'-splice site recognition. Nucleic Acids Res., 41, 2013
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8BK0
| Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904 | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, ~{N}-(2-chlorophenyl)-6-piperidin-4-yl-imidazo[1,2-a]pyridine-3-carboxamide | Authors: | Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-08 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with LDN-211904 To Be Published
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8R5B
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8BIO
| Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Lucic, A, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
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8BIN
| Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MR21 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-(2-chlorophenyl)-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Back-Pocket Optimization of 2-Aminopyrimidine-Based Macrocycles Leads to Potent EPHA2/GAK Kinase Inhibitors. J.Med.Chem., 67, 2024
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8R5C
| Crystal structure of human TRIM7 PRYSPRY domain bound to (2-(1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-L-glutamine | Descriptor: | (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]pentanoic acid, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM7, ... | Authors: | Munoz Sosa, C.J, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-11-16 | Release date: | 2024-01-17 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A C-Degron Structure-Based Approach for the Development of Ligands Targeting the E3 Ligase TRIM7. Acs Chem.Biol., 19, 2024
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8R5D
| Crystal structure of human TRIM7 PRYSPRY domain | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM7, MALONIC ACID | Authors: | Munoz Sosa, C.J, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-11-16 | Release date: | 2024-01-17 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A C-Degron Structure-Based Approach for the Development of Ligands Targeting the E3 Ligase TRIM7. Acs Chem.Biol., 19, 2024
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6ZS3
| Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol | Descriptor: | 1,2-ETHANEDIOL, 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Protein polybromo-1 | Authors: | Preuss, F, Joerger, A.C, Wanior, M, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-15 | Release date: | 2020-10-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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6ZS2
| Crystal Structure of the bromodomain of human transcription activator BRG1 (SMARCA4) in complex with 2-(6-amino-5-(piperazin-1-yl)pyridazin-3-yl)phenol | Descriptor: | 1,2-ETHANEDIOL, 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Transcription activator BRG1 | Authors: | Preuss, F, Joerger, A.C, Kraemer, A, Wanior, M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-15 | Release date: | 2020-10-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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6ZS4
| Crystal structure of the fifth bromodomain of human protein polybromo-1 in complex with tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | Descriptor: | 1,2-ETHANEDIOL, Protein polybromo-1, tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate | Authors: | Preuss, F, Joerger, A.C, Kraemer, A, Wanior, M, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-07-15 | Release date: | 2020-10-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis. J.Med.Chem., 63, 2020
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6SI4
| p53 cancer mutant Y220S in complex with small-molecule stabilizer PK9323 | Descriptor: | 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine, Cellular tumor antigen p53, GLYCEROL, ... | Authors: | Joerger, A.C, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-08 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm. Acs Chem.Biol., 15, 2020
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6SI0
| p53 cancer mutant Y220C in complex with small-molecule stabilizer PK9323 | Descriptor: | 1,2-ETHANEDIOL, 1-[9-ethyl-7-(1,3-thiazol-4-yl)carbazol-3-yl]-~{N}-methyl-methanamine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Joerger, A.C, Kraemer, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-08 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Targeting Cavity-Creating p53 Cancer Mutations with Small-Molecule Stabilizers: the Y220X Paradigm. Acs Chem.Biol., 15, 2020
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8QQY
| Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with JG165 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-fluoranyl-3-methoxy-phenyl)-13$l^{6}-thia-2,4,8,12,19-pentazatricyclo[12.3.1.1^{3,7}]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Gerninghaus, J, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2023-10-06 | Release date: | 2023-11-22 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | IPP/CNRS-A017: A chemical probe for human dihydroorotate dehydrogenase (hDHODH) Curr Res Chem Biol, 2, 2022
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