7PA3
 
 | | PARK7 with covalent inhibitor JYQ-88 | | Descriptor: | (3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide, Parkinson disease protein 7 | | Authors: | Kim, R.Q, Jia, Y, Sapmaz, A, Geurink, P.P. | | Deposit date: | 2021-07-28 | | Release date: | 2022-08-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput.
J.Med.Chem., 65, 2022
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8VIK
 | | EgtB-IV from Crocosphaera subtropica, a type IV sulfoxide synthase involved in ergothioneine biosynthesis | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FE (III) ION, ... | | Authors: | Ireland, K.A, Davis, K.M. | | Deposit date: | 2024-01-04 | | Release date: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (1.961 Å) | | Cite: | Structural insights into the convergent evolution of type IV sulfoxide synthase EgtB, an ergothioneine-biosynthetic homolog of ovothiol synthase OvoA
Structure, 2024
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9EX0
 | | X-ray structure of a polyoxidovanadate/lysozyme adduct obtained when the protein is treated with [VIVO(acac)2] in 1.1 M NaCl, 0.1 M sodium acetate at pH 4.0 (Structure A) | | Descriptor: | CHLORIDE ION, Lysozyme C, Polyoxidovanadate complex, ... | | Authors: | Tito, G, Merlino, A, Ferraro, G. | | Deposit date: | 2024-04-05 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Non-Covalent and Covalent Binding of New Mixed-Valence Cage-like Polyoxidovanadate Clusters to Lysozyme.
Angew.Chem.Int.Ed.Engl., 63, 2024
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9BKS
 | | Crystal structure of the Human TRIP12 WWE domain (isoform 2) in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Isoform 2 of E3 ubiquitin-protein ligase TRIP12 | | Authors: | Kimani, S, Dong, A, Li, Y, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystal structure of the Human TRIP12 WWE domain (isoform 2) in complex with ADP
To be published
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8F5L
 | | Azurin from Pseudomonas aeruginosa, Y72F/Y108F/F110L mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Azurin, COPPER (II) ION | | Authors: | Zeug, M, Offenbacher, A.R, Choe, J. | | Deposit date: | 2022-11-14 | | Release date: | 2023-01-04 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Electrochemical and Structural Study of the Buried Tryptophan in Azurin: Effects of Hydration and Polarity on the Redox Potential of W48.
J.Phys.Chem.B, 127, 2023
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8ZM1
 | | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 6 | | Descriptor: | (5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-22 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase.
Bioorg.Med.Chem.Lett., 109, 2024
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9FWC
 | | Coxsackievirus B3 3C protease in C121 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-28 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Coxsackievirus B3 3C protease in C121 spacegroup
To Be Published
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7S1P
 | | PRMT5/MEP50 crystal structure with sinefungin bound | | Descriptor: | Methylosome protein 50, Protein arginine N-methyltransferase 5, SINEFUNGIN | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | Deposit date: | 2021-09-02 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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9FX6
 | | Crystal structure of Cryo2RT SARS-CoV-2 main protease at 100K | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Huang, C.Y, Aumonier, S, Mac Sweeney, A, Olieric, V, Wang, M. | | Deposit date: | 2024-07-01 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.227 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7ONC
 | | Crystal structure of the computationally designed SAKe6BE protein | | Descriptor: | SAKe6BE | | Authors: | Wouters, S.M.L, Noguchi, H, Velpula, G, Clarke, D.E, Voet, A.R.D, De Feyter, S. | | Deposit date: | 2021-05-25 | | Release date: | 2022-12-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies
To be published
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9FX7
 | | Crystal structure of Cryo2RT SARS-CoV-2 main protease at 294K | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | Authors: | Huang, C.Y, Aumonier, S, Mac Sweeney, A, Olieric, V, Wang, M. | | Deposit date: | 2024-07-01 | | Release date: | 2024-07-31 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | Cryo2RT: a high-throughput method for room-temperature macromolecular crystallography from cryo-cooled crystals.
Acta Crystallogr D Struct Biol, 80, 2024
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7OPV
 | | Crystal structure of the computationally designed SAKe6BE-3HH protein, alternative packing | | Descriptor: | SAKe6BE-3HH | | Authors: | Wouters, S.M.L, Noguchi, H, Clarke, D.E, Voet, A.R.D, De Feyter, S. | | Deposit date: | 2021-06-01 | | Release date: | 2022-12-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | SAKe: Computationally Designed Modular Protein Building Blocks for Macromolecular Assemblies
To be published
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9FAB
 | | Additional cryo-EM structure of cardiac amyloid AL59 - bent polymorph | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Monoclonal immunoglobulin light chains (LC) | | Authors: | Schulte, T, Speranzini, V, Chaves-Sanjuan, A, Milazzo, M, Ricagno, S. | | Deposit date: | 2024-05-10 | | Release date: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Additional cryo-EM structure of cardiac amyloid AL59 - bent polymorph
To be published
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5LI1
 | | Structure of a Par3-inhibitory peptide bound to PKCiota core kinase domain | | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Soriano, E.V, Purkiss, A.G, McDonald, N.Q. | | Deposit date: | 2016-07-13 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization.
Dev.Cell, 38, 2016
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9CLY
 | | Crystal structure of the 3-ketoacyl-(acyl-carrier-protein) reductase, CylG, from Streptococcus agalactiae 2603V/R | | Descriptor: | CylG protein, IMIDAZOLE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Maltseva, N, Kim, Y, Endres, M, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2024-07-12 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Crystal structure of the 3-ketoacyl-(acyl-carrier-protein) reductase, CylG, from Streptococcus agalactiae 2603V/R
To be published
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7RWG
 | | "Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor AGI-43192 | | Descriptor: | (8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Jin, L, Padyana, A.K. | | Deposit date: | 2021-08-19 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
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5LIQ
 | | The structure of C160S,C508S,C578S mutant of Nt.BspD6I nicking endonuclease at 0.185 nm resolution . | | Descriptor: | GLYCEROL, Nicking endonuclease N.BspD6I, PHOSPHATE ION | | Authors: | Kachalova, G.S, Artyukh, R.I, Perevyazova, T.A, Yunusova, A.K, Popov, A.N, Bartunik, H.D, Zheleznaya, L.A. | | Deposit date: | 2016-07-15 | | Release date: | 2017-08-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural features of Cysteine residues mutation of the nicking endonuclease Nt.BspD6I.
To Be Published
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8OIT
 | | 39S human mitochondrial large ribosomal subunit with mtRF1 and P-site tRNA | | Descriptor: | 16S rRNA, 39S ribosomal protein L1, mitochondrial, ... | | Authors: | Saurer, M, Leibundgut, M, Scaiola, A, Schoenhut, T, Ban, N. | | Deposit date: | 2023-03-23 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Molecular basis of translation termination at noncanonical stop codons in human mitochondria.
Science, 380, 2023
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9BKR
 | | Crystal structure of the Human TRIP12 WWE domain (isoform 2) in complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Isoform 2 of E3 ubiquitin-protein ligase TRIP12, UNKNOWN ATOM OR ION | | Authors: | Kimani, S, Dong, A, Li, Y, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-04-29 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of the Human TRIP12 WWE domain (isoform 2) in complex with ATP
To be published
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6XSV
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5LK0
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6O9V
 | | KirBac3.1 mutant at a resolution of 3.1 Angstroms | | Descriptor: | 1,1-Methanediyl Bismethanethiosulfonate, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, Inward rectifier potassium channel Kirbac3.1, ... | | Authors: | Gulbis, J.M, Black, K.A, Miller, D.M. | | Deposit date: | 2019-03-15 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.094 Å) | | Cite: | A constricted opening in Kir channels does not impede potassium conduction.
Nat Commun, 11, 2020
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6O9Z
 | | Electron cryo-microscopy of the eukaryotic translation initiation factor 2B bound to eukaryotic translation initiation factor 2 from Homo sapiens | | Descriptor: | Eukaryotic translation initiation factor 2 subunit 1, Translation initiation factor eIF-2B subunit alpha, Translation initiation factor eIF-2B subunit beta, ... | | Authors: | Nguyen, H.C, Kenner, L.R, Frost, A.S. | | Deposit date: | 2019-03-15 | | Release date: | 2019-05-15 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.03 Å) | | Cite: | eIF2B-catalyzed nucleotide exchange and phosphoregulation by the integrated stress response.
Science, 364, 2019
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7RW7
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9 | | Descriptor: | (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Jin, L, Padyana, A.K. | | Deposit date: | 2021-08-19 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.
J.Med.Chem., 65, 2022
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5LCA
 | | VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-(3-(trifluoromethyl)phenyl)isoindoline-4-carboxylic acid (compound 17) | | Descriptor: | 3-oxidanylidene-2-[3-(trifluoromethyl)phenyl]-1~{H}-isoindole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase VIM-2, ... | | Authors: | Li, G.-B, Brem, J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2016-06-20 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | NMR-filtered virtual screening leads to non-metal chelating metallo-beta-lactamase inhibitors.
Chem Sci, 8, 2017
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