6YXY
 
 | | State B of the Trypanosoma brucei mitoribosomal large subunit assembly intermediate | | Descriptor: | 12S ribosomal RNA, ADENOSINE-5'-TRIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Jaskolowski, M, Ramrath, D.J.F, Bieri, P, Niemann, M, Mattei, S, Calderaro, S, Leibundgut, M.A, Horn, E.K, Boehringer, D, Schneider, A, Ban, N. | | Deposit date: | 2020-05-04 | | Release date: | 2020-10-14 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural Insights into the Mechanism of Mitoribosomal Large Subunit Biogenesis.
Mol.Cell, 79, 2020
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8AIJ
 | | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(alpha-L-Fucopyranosyl)benzamide (6) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A. | | Deposit date: | 2022-07-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.
J.Med.Chem., 65, 2022
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6YVE
 | | Glycogen phosphorylase b in complex with pelargonidin 3-O-beta-D-glucoside | | Descriptor: | DIMETHYL SULFOXIDE, Glycogen phosphorylase, muscle form, ... | | Authors: | Drakou, C.E, Gardeli, C, Tsialtas, I, Alexopoulos, S, Mallouchos, A, Koulas, S, Tsagkarakou, A, Asimakopoulos, D, Leonidas, D.D, Psarra, A.M, Skamnaki, V.T. | | Deposit date: | 2020-04-28 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Affinity Crystallography Reveals Binding of Pomegranate Juice Anthocyanins at the Inhibitor Site of Glycogen Phosphorylase: The Contribution of a Sugar Moiety to Potency and Its Implications to the Binding Mode.
J.Agric.Food Chem., 68, 2020
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5IZQ
 | | Crystal structure of human folate receptor alpha in complex with novel antifolate AGF183 | | Descriptor: | Folate receptor alpha, N-(4-{[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)ethyl]amino}benzene-1-carbonyl)-L-glutamic acid | | Authors: | Ke, J, Gu, X, Brunzelle, J.S, Xu, H.E, Melcher, K. | | Deposit date: | 2016-03-25 | | Release date: | 2016-08-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Tumor Targeting with Novel 6-Substituted Pyrrolo [2,3-d] Pyrimidine Antifolates with Heteroatom Bridge Substitutions via Cellular Uptake by Folate Receptor alpha and the Proton-Coupled Folate Transporter and Inhibition of de Novo Purine Nucleotide Biosynthesis.
J.Med.Chem., 59, 2016
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6S0S
 | | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, ribostamycin B and 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, CHLORIDE ION, Kanamycin B dioxygenase, ... | | Authors: | Mrugala, B, Porebski, P.J, Niedzialkowska, E, Minor, W, Borowski, T. | | Deposit date: | 2019-06-18 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates.
Febs J., 288, 2021
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8AEK
 | | Structure of Compound 14 bound to CK2alpha | | Descriptor: | 2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Brear, P, Fusco, C, Atkinson, E, Iegre, J, Francis-Newton, N, Venkotaraman, A, Spring, D, Hyvonen, M. | | Deposit date: | 2022-07-13 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action.
Rsc Med Chem, 13, 2022
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5LNH
 | | Structure of full length Unliganded CodY from Bacillus subtilis | | Descriptor: | GTP-sensing transcriptional pleiotropic repressor CodY, SULFATE ION | | Authors: | Wilkinson, A.J, Levdikov, V.M, Blagova, E.V. | | Deposit date: | 2016-08-04 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of the Branched-chain Amino Acid and GTP-sensing Global Regulator, CodY, from Bacillus subtilis.
J. Biol. Chem., 292, 2017
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5J2Z
 | | PRV UL37 N-terminal half (R2 mutant) | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Heldwein, E.E, Pitts, J.D. | | Deposit date: | 2016-03-30 | | Release date: | 2017-10-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The pUL37 tegument protein guides alpha-herpesvirus retrograde axonal transport to promote neuroinvasion.
PLoS Pathog., 13, 2017
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8FP3
 | | PKCeta kinase domain in complex with compound 11 | | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type | | Authors: | Johnson, E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-04-05 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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6YXI
 | | Structure of Notum in complex with a 1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vecchia, L, Jones, E.Y, Ruza, R.R, Hillier, J, Zhao, Y. | | Deposit date: | 2020-05-01 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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8AIY
 | | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide (4i) | | Descriptor: | CALCIUM ION, Fucose-binding lectin PA-IIL, N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide, ... | | Authors: | Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A. | | Deposit date: | 2022-07-27 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.
J.Med.Chem., 65, 2022
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8AZA
 | | Structure of RIP2K dimer bound to the XIAP BIR2 domain | | Descriptor: | E3 ubiquitin-protein ligase XIAP, Receptor-interacting serine/threonine-protein kinase 2, ZINC ION | | Authors: | Pellegrini, E, Cusack, S. | | Deposit date: | 2022-09-05 | | Release date: | 2022-10-26 | | Last modified: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | Structure shows that the BIR2 domain of E3 ligase XIAP binds across the RIPK2 kinase dimer interface.
Life Sci Alliance, 6, 2023
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6OK8
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS K127L at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Jeliazkov, J.R, Robinson, A.C, Berger, J.M, Garcia-Moreno E, B, Gray, J.G. | | Deposit date: | 2019-04-12 | | Release date: | 2019-05-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Toward the computational design of protein crystals with improved resolution.
Acta Crystallogr D Struct Biol, 75, 2019
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8AB2
 | | Crystal Structure of the Lactate Dehydrogenase of Cyanobacterium Aponinum in its apo form. | | Descriptor: | 1,2-ETHANEDIOL, L-lactate dehydrogenase, TERBIUM(III) ION, ... | | Authors: | Robin, A.Y, Girard, E, Madern, D. | | Deposit date: | 2022-07-04 | | Release date: | 2022-08-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Deciphering Evolutionary Trajectories of Lactate Dehydrogenases Provides New Insights into Allostery.
Mol.Biol.Evol., 40, 2023
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6Z2Q
 | | Crystal structure of wild type OgpA from Akkermansia muciniphila in complex with an O-glycopeptide (GalGalNAc-TS) product | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Glycodrosocin, ... | | Authors: | Trastoy, B, Naegali, A, Anso, I, Sjogren, J, Guerin, M.E. | | Deposit date: | 2020-05-18 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.347 Å) | | Cite: | Structural basis of mammalian mucin processing by the human gut O-glycopeptidase OgpA from Akkermansia muciniphila.
Nat Commun, 11, 2020
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8AAU
 | | LIM Domain Kinase 1 (LIMK1) bound to LIMKi3 | | Descriptor: | 1,2-ETHANEDIOL, LIM domain kinase 1, MAGNESIUM ION, ... | | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | | Deposit date: | 2022-07-03 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.
J.Med.Chem., 65, 2022
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6YV4
 | | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 686 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Hillier, J, Ruza, R.R, Jones, E.Y. | | Deposit date: | 2020-04-27 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
J.Med.Chem., 63, 2020
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6Z36
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine, AMMONIUM ION, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2020-05-19 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118
To Be Published
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8AW3
 | | Cryo-EM structure of the Tb ADAT2/3 deaminase in complex with tRNA | | Descriptor: | Deaminase, putative, RNA (75-MER), ... | | Authors: | Dolce, L.G, Tengo, L, Weis, F, Kowalinski, E. | | Deposit date: | 2022-08-29 | | Release date: | 2022-11-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural basis for sequence-independent substrate selection by eukaryotic wobble base tRNA deaminase ADAT2/3.
Nat Commun, 13, 2022
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8AQM
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a) | | Descriptor: | 2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-08-12 | | Release date: | 2022-11-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
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7TLL
 | | Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | | Deposit date: | 2022-01-18 | | Release date: | 2022-01-26 | | Last modified: | 2022-06-15 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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7QS8
 | | Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1 | | Descriptor: | Protein Tax-1, Protein scribble homolog | | Authors: | Javorsky, A, Soares da Costa, T.P, Mackie, E.R, Humbert, P.O, Kvansakul, M. | | Deposit date: | 2022-01-13 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural insight into the Scribble PDZ domains interaction with the oncogenic Human T-cell lymphotrophic virus-1 (HTLV-1) Tax1 PBM.
Febs J., 290, 2023
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8AQN
 | | Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c) | | Descriptor: | 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ... | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-08-12 | | Release date: | 2022-11-09 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 .
J.Med.Chem., 65, 2022
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6O9G
 | | Open state GluA2 in complex with STZ and blocked by AgTx-636, after micelle signal subtraction | | Descriptor: | CYCLOTHIAZIDE, GLUTAMIC ACID, Glutamate receptor 2,Voltage-dependent calcium channel gamma-2 subunit, ... | | Authors: | Twomey, E.C, Yelshanskaya, M.V, Vassilevski, A.A, Sobolevsky, A.I. | | Deposit date: | 2019-03-13 | | Release date: | 2019-03-20 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Mechanisms of Channel Block in Calcium-Permeable AMPA Receptors.
Neuron, 99, 2018
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6Z83
 | | CK2 alpha bound to chemical probe SGC-CK2-1 | | Descriptor: | Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, SULFATE ION, ... | | Authors: | Kraemer, A, Wells, C, Drewry, D.H, Pickett, J.E, Axtman, A.D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-06-02 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.171 Å) | | Cite: | Development of a potent and selective chemical probe for the pleiotropic kinase CK2.
Cell Chem Biol, 28, 2021
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