3II7
 
 | | Crystal structure of the kelch domain of human KLHL7 | | Descriptor: | 1,2-ETHANEDIOL, Kelch-like protein 7 | | Authors: | Chaikuad, A, Thangaratnarajah, C, Cooper, C.D.O, Ugochukwu, E, Muniz, J.R.C, Krojer, T, Sethi, R, Pike, A.C.W, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-07-31 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis for Cul3 protein assembly with the BTB-Kelch family of E3 ubiquitin ligases.
J.Biol.Chem., 288, 2013
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7APF
 | | Crystal structure of JAK3 in complex with FM601 (compound 10a) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, 3-[3-(propanoylamino)phenyl]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide, ... | | Authors: | Chaikuad, A, Forster, M, Gehringer, M, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-10-16 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of a Novel Class of Covalent Dual Inhibitors Targeting the Protein Kinases BMX and BTK.
Int J Mol Sci, 21, 2020
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7AYI
 | | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a) | | Descriptor: | 7-(2-phenylazanylpyrimidin-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors.
Molecules, 26, 2021
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7AWC
 | | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with rosiglitazone | | Descriptor: | 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), GLYCEROL, ... | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-06 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions.
Cell Chem Biol, 28, 2021
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7AYH
 | | Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2c) | | Descriptor: | 7-[2-[(4-methoxyphenyl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one, Aurora kinase A | | Authors: | Chaikuad, A, Karatas, M, Kunick, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-ones Designed by a "Cut and Glue" Strategy Are Dual Aurora A/VEGF-R Kinase Inhibitors.
Molecules, 26, 2021
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7APG
 | | Crystal structure of JAK3 in complex with FM587 (compound 9a) | | Descriptor: | 1,2-ETHANEDIOL, 1-phenylurea, Tyrosine-protein kinase JAK3, ... | | Authors: | Chaikuad, A, Forster, M, Gehringer, M, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-10-16 | | Release date: | 2020-12-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a Novel Class of Covalent Dual Inhibitors Targeting the Protein Kinases BMX and BTK.
Int J Mol Sci, 21, 2020
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7B88
 | | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with S99 inhibitor | | Descriptor: | 3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Chaikuad, A, Schierle, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-12 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.
J.Med.Chem., 64, 2021
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7AWD
 | | Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with garcinoic acid | | Descriptor: | (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, CITRIC ACID, GLYCEROL, ... | | Authors: | Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-06 | | Release date: | 2020-11-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions.
Cell Chem Biol, 28, 2021
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7B10
 | | Crystal structure of MLLT1 YEATS domain T1 mutant in complex with benzimidazole-amide based compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide, IODIDE ION, ... | | Authors: | Chaikuad, A, Ni, X, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-11-23 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structure and Inhibitor Binding Characterization of Oncogenic MLLT1 Mutants.
Acs Chem.Biol., 16, 2021
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3Q4U
 | | Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 | | Descriptor: | 1,2-ETHANEDIOL, 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ... | | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C.D.O, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C.K, Krojer, T, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
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3KHU
 | | Crystal structure of human UDP-glucose dehydrogenase Glu161Gln, in complex with thiohemiacetal intermediate | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, UDP-glucose 6-dehydrogenase, ... | | Authors: | Chaikuad, A, Egger, S, Yue, W.W, Guo, K, Sethi, R, Filippakopoulos, P, Muniz, J.R.C, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Kavanagh, K.L, Nidetzky, B, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-30 | | Release date: | 2009-11-17 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Kinetic Evidence That Catalytic Reaction of Human UDP-glucose 6-Dehydrogenase Involves Covalent Thiohemiacetal and Thioester Enzyme Intermediates.
J.Biol.Chem., 287, 2012
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3Q4T
 | | Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dorsomorphin | | Descriptor: | 1,2-ETHANEDIOL, 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine, Activin receptor type-2A, ... | | Authors: | Chaikuad, A, Alfano, I, Mahajan, P, Cooper, C.D.O, Sanvitale, C, Vollmar, M, Krojer, T, Muniz, J.R.C, Raynor, J, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Small Molecules Dorsomorphin and LDN-193189 Inhibit Myostatin/GDF8 Signaling and Promote Functional Myoblast Differentiation.
J.Biol.Chem., 290, 2015
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3GGF
 | | Crystal structure of human Serine/threonine-protein kinase MST4 in complex with an quinazolin | | Descriptor: | CADMIUM ION, Serine/threonine-protein kinase MST4, [4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIEN-1-YL]ACETONITRILE | | Authors: | Chaikuad, A, Rellos, P, Eidarus, S, Das, S, Pike, A.C.W, Sethi, R, Fedorov, O, Savitsky, P, Roos, A.K, Filippakopoulos, P, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, von Delft, F, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-02-27 | | Release date: | 2009-03-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural comparison of human mammalian ste20-like kinases
Plos One, 5, 2010
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6Y3U
 | | Crystal structure of PPARgamma in complex with compound (R)-16 | | Descriptor: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | | Authors: | Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-02-18 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
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6YID
 | | Crystal structure of ULK2 in complex with SBI-0206965 | | Descriptor: | 2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid, Serine/threonine-protein kinase ULK2 | | Authors: | Chaikuad, A, Ren, H, Bakas, N.A, Lambert, L.J, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-01 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer.
J.Med.Chem., 63, 2020
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6YFZ
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6YG3
 | | Crystal structure of MKK7 (MAP2K7) covalently bound with CPT1-70-1 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | | Authors: | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6YG7
 | | Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor SB1-G-23 | | Descriptor: | 1,2-ETHANEDIOL, Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide | | Authors: | Chaikuad, A, Tan, L, Wang, J, Liang, Y, Gray, N.S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6YG4
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4IR4
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A) | | Descriptor: | 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-14 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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4IR5
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A) | | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-14 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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4IR3
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A) | | Descriptor: | 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ... | | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-14 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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4IR6
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A) | | Descriptor: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-01-14 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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6YG2
 | | Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | | Authors: | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-27 | | Release date: | 2020-08-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities.
Cell Chem Biol, 27, 2020
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6YAT
 | | Crystal structure of STK4 (MST1) in complex with compound 6 | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, GLYCEROL, ... | | Authors: | Chaikuad, A, Bata, N, Limpert, A.S, Lambert, L.J, Bakas, N.A, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-13 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia.
J.Med.Chem., 65, 2022
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