8VXD
 
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8W3X
 | | Crystal structure of IRAK4 in complex with compound 6 | | Descriptor: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Knafels, J.D. | | Deposit date: | 2024-02-22 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.765 Å) | | Cite: | In Retrospect: Root-Cause Analysis of Structure-Activity Relationships in IRAK4 Inhibitor Zimlovisertib (PF-06650833).
Acs Med.Chem.Lett., 15, 2024
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9F9L
 | | Crystal structure of MUS81-EME1 bound by compound 16. | | Descriptor: | 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
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8TVN
 | | IRAK4 in complex with compound 23 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-[(1R,2S)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-08-18 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Tiny Pocket Packs a Punch: Leveraging Pyridones for the Discovery of CNS-Penetrant Aza-indazole IRAK4 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8TVM
 | | IRAK4 in complex with compound 24 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-{1-[(1R,2R)-2-fluorocyclopropyl]-2-oxo-1,2-dihydropyridin-3-yl}-2-[(1R,4r)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-6-[(propan-2-yl)oxy]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-08-18 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Tiny Pocket Packs a Punch: Leveraging Pyridones for the Discovery of CNS-Penetrant Aza-indazole IRAK4 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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8VXF
 | | Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15 | | Descriptor: | (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta | | Authors: | Thompson, A.A, Milligan, C.M, Sharma, S. | | Deposit date: | 2024-02-04 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
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9F9K
 | | Crystal structure of MUS81-EME1 bound by compound 15. | | Descriptor: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.728 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
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8W1L
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8VEV
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6XDF
 | | Crystal structure of IRE1a in complex with G-4100 | | Descriptor: | 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide, SODIUM ION, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Steinbacher, S, Wang, W. | | Deposit date: | 2020-06-10 | | Release date: | 2021-04-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1 alpha Inhibitory Activity.
Acs Med.Chem.Lett., 11, 2020
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9F9M
 | | Crystal structure of MUS81-EME1 bound by compound 21. | | Descriptor: | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-08 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.469 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors
Acs Med.Chem.Lett., 2024
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6I83
 | | Crystal structure of phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018366 | | Descriptor: | 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | | Authors: | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | | Deposit date: | 2018-11-19 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase.
Acs Med.Chem.Lett., 11, 2020
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6I8T
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6YD2
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6IZN
 | | Crystal structure of the PPARgamma-LBD complexed with compound 3g | | Descriptor: | 3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, Peroxisome proliferator-activated receptor gamma | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2018-12-20 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-Activity Relationship Studies of 3- or 4-Pyridine Derivatives of DS-6930.
Acs Med.Chem.Lett., 10, 2019
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1BW0
 | | CRYSTAL STRUCTURE OF TYROSINE AMINOTRANSFERASE FROM TRYPANOSOMA CRUZI | | Descriptor: | PROTEIN (TYROSINE AMINOTRANSFERASE) | | Authors: | Blankenfeldt, W, Montemartini, M, Hunter, G.R, Kalisz, H.M, Nowicki, C, Hecht, H.J. | | Deposit date: | 1998-09-28 | | Release date: | 1999-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of Trypanosoma cruzi tyrosine aminotransferase: substrate specificity is influenced by cofactor binding mode.
Protein Sci., 8, 1999
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6J67
 | | Crystal structure of the compound 34 in a complex with TRF2 | | Descriptor: | 3FB-PHE-B8R-LEU-5XU-PRO, Telomeric repeat-binding factor 2 | | Authors: | Chen, Y, Yang, Y, Lei, M. | | Deposit date: | 2019-01-14 | | Release date: | 2019-02-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction.
ACS Med Chem Lett, 9, 2018
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6YDX
 | | Insulin-regulated aminopeptidase complexed with a macrocyclic peptidic inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mpakali, A, Saridakis, E, Giastas, P, Stratikos, E. | | Deposit date: | 2020-03-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural Basis of Inhibition of Insulin-Regulated Aminopeptidase by a Macrocyclic Peptidic Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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1BUE
 | | NMC-A CARBAPENEMASE FROM ENTEROBACTER CLOACAE | | Descriptor: | PROTEIN (IMIPENEM-HYDROLYSING BETA-LACTAMASE) | | Authors: | Swaren, P, Maveyraud, L, Cabantous, S, Pedelacq, J.D, Mourey, L, Frere, J.M, Samama, J.P. | | Deposit date: | 1998-09-03 | | Release date: | 1999-09-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | X-ray analysis of the NMC-A beta-lactamase at 1.64-A resolution, a class A carbapenemase with broad substrate specificity.
J.Biol.Chem., 273, 1998
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6JMF
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8TGT
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8TRV
 | | Structure of the EphA2 LBDCRD bound to FabS1C_C1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Ephrin type-A receptor 2, ... | | Authors: | Singer, A.U, Bruce, H.A, Blazer, L, Adams, J.J, Sicheri, F, Sidhu, S.S. | | Deposit date: | 2023-08-10 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Synthetic Antibodies targeting EPHA2 Induce Diverse Signaling-Competent Clusters with Differential Activation
To be Published
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8V3P
 | | CCP5 in complex with Glu-P-peptide 2 transition state analog | | Descriptor: | Cytosolic carboxypeptidase-like protein 5, Tubulin beta-2A chain, ZINC ION | | Authors: | Chen, J, Zehr, E.A, Gruschus, J.M, Szyk, A, Liu, Y, Tanner, M.E, Tjandra, N, Roll-Mecak, A. | | Deposit date: | 2023-11-28 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Tubulin code eraser CCP5 binds branch glutamates by substrate deformation
Nature, 2024
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8W4E
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9FEA
 | | Crystal Structure of reduced NuoEF variant P228R(NuoF) from Aquifex aeolicus bound to NAD+ | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | | Deposit date: | 2024-05-17 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I).
Biochim Biophys Acta Bioenerg, 1865, 2024
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