8C7X
 
 | | Crystal structure of BRAF in complex with a hybrid compound 6 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Serine/threonine-protein kinase B-raf, ... | | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-04-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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8C7Y
 | | Crystal structure of BRAF V600E in complex with a hybrid compound 6 | | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, Serine/threonine-protein kinase B-raf, ... | | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-22 | | Last modified: | 2023-04-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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7NCF
 | | Crystal structure of HIPK2 in complex with MU135 (compound 21e) | | Descriptor: | 3-(4-Tert-butylphenyl)-5-(1H-pyrazol-4-yl)furo[3,2-b]pyridine, Homeodomain-interacting protein kinase 2 | | Authors: | Chaikuad, A, Paruch, K, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-01-28 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core.
Eur.J.Med.Chem., 215, 2021
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7Z71
 | | Crystal structure of p63 DBD in complex with darpin C14 | | Descriptor: | Darpin C14, Isoform 4 of Tumor protein 63, ZINC ION | | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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7Z72
 | | Crystal structure of p63 SAM in complex with darpin A5 | | Descriptor: | DI(HYDROXYETHYL)ETHER, Darpin A5, Isoform 9 of Tumor protein 63 | | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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7Z73
 | | Crystal structure of p63 tetramerization domain in complex with darpin 8F1 | | Descriptor: | Darpin 8F1, Isoform 2 of Tumor protein 63 | | Authors: | Chaikuad, A, Strubel, A, Doetsch, V, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-14 | | Release date: | 2022-07-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Designed Ankyrin Repeat Proteins as a tool box for analyzing p63.
Cell Death Differ., 29, 2022
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8AUZ
 | | Crystal structure of GSK3 beta (GSK3b) in complex with FL291. | | Descriptor: | 8-morpholin-4-yl-2-pyridin-3-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, SULFATE ION | | Authors: | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
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8AV1
 | | Crystal structure of GSK3 beta (GSK3b) in complex with CD7. | | Descriptor: | 1,2-ETHANEDIOL, 2-pyridin-3-yl-8-thiomorpholin-4-yl-[1,3]oxazolo[5,4-f]quinoxaline, Glycogen synthase kinase-3 beta, ... | | Authors: | Chaikuad, A, Mongin, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-26 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Oxazolo[5,4-f]quinoxaline-type selective inhibitors of glycogen synthase kinase-3 alpha (GSK-3 alpha ): Development and impact on temozolomide treatment of glioblastoma cells.
Bioorg.Chem., 134, 2023
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8ATZ
 | | Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2). | | Descriptor: | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Arifi, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-24 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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8ATY
 | | Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1). | | Descriptor: | 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-08-24 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
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5MYV
 | | Crystal structure of SRPK2 in complex with compound 1 | | Descriptor: | 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide, DIMETHYL SULFOXIDE, SRSF protein kinase 2,SRSF protein kinase 2, ... | | Authors: | Chaikuad, A, Pike, A.C.W, Savitsky, P, von Delft, F, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-29 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.
ACS Chem. Biol., 12, 2017
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5ONE
 | | Crystal structure of Aurora-A in complex with FMF-03-145-1 (compound 2) | | Descriptor: | 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide, Aurora kinase A | | Authors: | Chaikuad, A, Ferguson, F.M, Gray, N.S, Knapp, S. | | Deposit date: | 2017-08-03 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Characterization of a highly selective inhibitor of the Aurora kinases.
Bioorg. Med. Chem. Lett., 27, 2017
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7Q8V
 | | Crystal structure of TTBK1 in complex with VNG2.73 (compound 42) | | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 1, ~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-11 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
J.Med.Chem., 65, 2022
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7Q8W
 | | Crystal structure of TTBK1 in complex with VNG1.35 (compound 23) | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHATE ION, Tau-tubulin kinase 1, ... | | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-11 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
J.Med.Chem., 65, 2022
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7Q8Y
 | | Crystal structure of TTBK2 in complex with VNG2.73 (compound 42) | | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 2, ~{N}-[4-(2-chloranylphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-11 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
J.Med.Chem., 65, 2022
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7Q90
 | | Crystal structure of TTBK2 in complex with VNG1.63 (compound 32) | | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 2, ~{N}-[4-(4-methoxyphenoxy)phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-11 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
J.Med.Chem., 65, 2022
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7Q8Z
 | | Crystal structure of TTBK2 in complex with VNG1.33 (compound 27) | | Descriptor: | PHOSPHATE ION, Tau-tubulin kinase 2, ~{N}-(4-phenoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine | | Authors: | Chaikuad, A, Nozal, V, Martinez, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-11-11 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
J.Med.Chem., 65, 2022
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4YU2
 | | Crystal structure of DYRK1A with harmine-derivatized AnnH-75 inhibitor | | Descriptor: | (1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... | | Authors: | Chaikuad, A, Wurzlbauer, A, Nowak, R, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bracher, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-03-18 | | Release date: | 2015-03-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | How to Separate Kinase Inhibition from Undesired Monoamine Oxidase A Inhibition-The Development of the DYRK1A Inhibitor AnnH75 from the Alkaloid Harmine.
Molecules, 25, 2020
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6FT8
 | | Crystal structure of CLK1 in complex with inhibitor 8g | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one, CHLORIDE ION, ... | | Authors: | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-20 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
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6FT7
 | | Crystal structure of CLK3 in complex with compound 8a | | Descriptor: | 1,2-ETHANEDIOL, 3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, Dual specificity protein kinase CLK3, ... | | Authors: | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-20 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
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6FT9
 | | Crystal structure of CLK1 in complex with inhibitor 16 | | Descriptor: | 2-bromanyl-3-phenyl-1~{H}-pyrrolo[3,4-g]indol-8-one, BROMIDE ION, Dual specificity protein kinase CLK1, ... | | Authors: | Chaikuad, A, Walter, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-20 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Molecular structures of cdc2-like kinases in complex with a new inhibitor chemotype.
PLoS ONE, 13, 2018
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7ZHO
 | | Crystal structure of TTBK1 in complex with compound 3 (7-001) | | Descriptor: | 1,2-ETHANEDIOL, 4-[3-(2-azanylpyrimidin-4-yl)-1~{H}-indol-5-yl]-2-methyl-but-3-yn-2-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHQ
 | | Crystal structure of TTBK1 in complex with compound 10 (7-009) | | Descriptor: | (3~{S})-1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-methyl-pent-1-yn-3-ol, 1,2-ETHANEDIOL, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHN
 | | Crystal structure of TTBK1 in complex with AMG28 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-amino-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-11-yl)-2-methylbut-3-yn-2-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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7ZHP
 | | Crystal structure of TTBK1 in complex with compound 9 (7-005) | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-azanyl-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)-3-ethyl-pent-1-yn-3-ol, PHOSPHATE ION, ... | | Authors: | Chaikuad, A, Axtman, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-04-06 | | Release date: | 2023-04-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.
Sci Rep, 13, 2023
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