4LYN
 
 | | Crystal structure of cyclin-dependent kinase 2 (cdk2-wt) complex with (2s)-n-(5-(((5-tert-butyl-1,3-oxazol-2-yl)methyl)sulfanyl)-1,3-thiazol-2-yl)-2-phenylpropanamide | | Descriptor: | (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide, Cyclin-dependent kinase 2 | | Authors: | Sack, J.S. | | Deposit date: | 2013-07-31 | | Release date: | 2013-10-02 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Aminothiazole Inhibitors of Cyclin-Dependent Kinase 2: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities
J.Med.Chem., 45, 2002
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8RDX
 | | PGGtase I in complex with probe BAY-6092 | | Descriptor: | (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ... | | Authors: | Steuber, H. | | Deposit date: | 2023-12-08 | | Release date: | 2024-02-14 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (3.67 Å) | | Cite: | Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling.
Cell Chem Biol, 31, 2024
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4DWR
 | | RNA ligase RtcB/Mn2+ complex | | Descriptor: | MANGANESE (II) ION, SULFATE ION, beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose, ... | | Authors: | Xia, S, Englert, M, Soll, D, Wang, J. | | Deposit date: | 2012-02-26 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Structural and mechanistic insights into guanylylation of RNA-splicing ligase RtcB joining RNA between 3'-terminal phosphate and 5'-OH.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5EN8
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5EN6
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5EN7
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6KEP
 | | Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in 17beta-estradiol- and glutathione-bound form | | Descriptor: | ESTRADIOL, GLUTATHIONE, Glutathione S-transferase E14 | | Authors: | Koiwai, K, Inaba, K, Morohashi, K, Yumoto, F, Niwa, R, Senda, T. | | Deposit date: | 2019-07-04 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo.
J.Biol.Chem., 295, 2020
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6KEO
 | | Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in 17beta-estradiol-bound form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ESTRADIOL, Glutathione S-transferase E14 | | Authors: | Koiwai, K, Inaba, K, Morohashi, K, Yumoto, F, Niwa, R, Senda, T. | | Deposit date: | 2019-07-04 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo.
J.Biol.Chem., 295, 2020
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5B71
 | | Crystal structure of complement C5 in complex with SKY59 | | Descriptor: | Complement C5 beta chain, SKY59 Fab heavy chain, SKY59 Fab light chain | | Authors: | Irie, M, Shimizu, Y, Sampei, Z, Fukuzawa, T. | | Deposit date: | 2016-06-03 | | Release date: | 2017-05-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Long lasting neutralization of C5 by SKY59, a novel recycling antibody, is a potential therapy for complement-mediated diseases.
Sci Rep, 7, 2017
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4P58
 | | Crystal structure of mouse comt bound to an inhibitor | | Descriptor: | 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole, Catechol O-methyltransferase | | Authors: | Lanier, M. | | Deposit date: | 2014-03-15 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | A fragment-based approach to identifying S-adenosyl-l-methionine -competitive inhibitors of catechol O-methyl transferase (COMT).
J.Med.Chem., 57, 2014
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6UIP
 | | DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133. | | Descriptor: | 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2019-10-01 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
J.Med.Chem., 63, 2020
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5X6C
 | | Crystal structure of SepRS-SepCysE from Methanocaldococcus jannaschii | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, O-phosphoserine--tRNA(Cys) ligase, SULFATE ION, ... | | Authors: | Chen, M, Kato, K, Yao, M. | | Deposit date: | 2017-02-21 | | Release date: | 2017-12-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Structural basis for tRNA-dependent cysteine biosynthesis
Nat Commun, 8, 2017
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5X6B
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8EB2
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8E90
 | | Inhibition of Human Menin by SNDX-5613 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide, ... | | Authors: | McKeever, B.M, KULKARNI, S, McGeehan, G.M. | | Deposit date: | 2022-08-26 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | MEN1 mutations mediate clinical resistance to menin inhibition.
Nature, 615, 2023
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8SKQ
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8Q68
 | | Crystal structure of TEAD1-YBD in complex with irreversible compound SWTX-143 | | Descriptor: | Transcriptional enhancer factor TEF-1, ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide | | Authors: | Ciesielski, F, Spieser, S.A.H, Marchand, A, Gwaltney, S.L. | | Deposit date: | 2023-08-11 | | Release date: | 2023-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Novel Irreversible TEAD Inhibitor, SWTX-143, Blocks Hippo Pathway Transcriptional Output and Causes Tumor Regression in Preclinical Mesothelioma Models.
Mol.Cancer Ther., 23, 2024
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8IF4
 | | Structure of human alpha-2/delta-1 without mirogabalin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Voltage-dependent calcium channel subunit alpha-2/delta-1 | | Authors: | Kozai, D, Numoto, N, Fujiyoshi, Y. | | Deposit date: | 2023-02-17 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Recognition Mechanism of a Novel Gabapentinoid Drug, Mirogabalin, for Recombinant Human alpha 2 delta 1, a Voltage-Gated Calcium Channel Subunit.
J.Mol.Biol., 435, 2023
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8IF3
 | | Structure of human alpha-2/delta-1 with mirogabalin | | Descriptor: | 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kozai, D, Numoto, N, Fujiyoshi, Y. | | Deposit date: | 2023-02-17 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Recognition Mechanism of a Novel Gabapentinoid Drug, Mirogabalin, for Recombinant Human alpha 2 delta 1, a Voltage-Gated Calcium Channel Subunit.
J.Mol.Biol., 435, 2023
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4TTH
 | | Crystal structure of a CDK6/Vcyclin complex with inhibitor bound | | Descriptor: | 9-cyclopentyl-N-(5-piperazin-1-ylpyridin-2-yl)pyrido[4,5]pyrrolo[1,2-d]pyrimidin-2-amine, Cyclin homolog, Cyclin-dependent kinase 6 | | Authors: | Piper, D.E, Walker, N, Wang, Z. | | Deposit date: | 2014-06-20 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of AMG 925, a FLT3 and CDK4 dual kinase inhibitor with preferential affinity for the activated state of FLT3.
J.Med.Chem., 57, 2014
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6N3L
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
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6N3N
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-2,5-dichloro-3-(hydroxymethyl)benzene-1-sulfonamide, eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
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6N3O
 | | Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents | | Descriptor: | N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide, eIF-2-alpha kinase GCN2 | | Authors: | Hoffman, I.D, Fujimoto, J, Kurasawa, O, Takagi, T, Klein, M.G, Kefala, G, Ding, S.C, Cary, D.R, Mizojiri, R. | | Deposit date: | 2018-11-15 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of Novel, Potent, and Orally Available GCN2 Inhibitors with Type I Half Binding Mode.
Acs Med.Chem.Lett., 10, 2019
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5TX5
 | | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | | Descriptor: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Campobasso, N, Ward, P, Thrope, J. | | Deposit date: | 2016-11-15 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
J. Med. Chem., 60, 2017
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7UJ4
 | | Inhibition of Human Menin by SNDX-5613 | | Descriptor: | 2-({4-[7-({(1r,4r)-4-[(ethanesulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N-ethyl-5-fluoro-N-(propan-2-yl)benzamide, Isoform 2 of Menin, MAGNESIUM ION | | Authors: | McKeever, B.M, Kulkarni, S, McGeehan, G.M. | | Deposit date: | 2022-03-30 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | MEN1 mutations mediate clinical resistance to menin inhibition.
Nature, 615, 2023
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