7QDQ
 
 | | Crystal Structure of HDM2 in complex with Caylin-1 | | Descriptor: | CHLORIDE ION, Caylin-1, DIMETHYL SULFOXIDE, ... | | Authors: | Finke, A.D, Walti, M.A, Marsh, M.E, Orts, J. | | Deposit date: | 2021-11-29 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Elucidation of a nutlin-derivative-HDM2 complex structure at the interaction site by NMR molecular replacement: A straightforward derivation
J Magn Reson Open, 10-11, 2022
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5WCM
 | | Crystal structure of the complex between class B3 beta-lactamase BJP-1 and 4-nitrobenzene-sulfonamide - new refinement | | Descriptor: | 4-nitrobenzenesulfonamide, Blr6230 protein, ZINC ION | | Authors: | Docquier, J.D, Benvenuti, M, Calderone, V, Menciassi, N, Shabalin, I.G, Raczynska, J.E, Wlodawer, A, Jaskolski, M, Minor, W, Mangani, S. | | Deposit date: | 2017-06-30 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | High-resolution crystal structure of the subclass B3 metallo-beta-lactamase BJP-1: rational basis for substrate specificity and interaction with sulfonamides.
Antimicrob. Agents Chemother., 54, 2010
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7ZU0
 | | HOPS tethering complex from yeast | | Descriptor: | E3 ubiquitin-protein ligase PEP5, Vacuolar membrane protein PEP3, Vacuolar morphogenesis protein 6, ... | | Authors: | Shvarev, D, Schoppe, J, Koenig, C, Perz, A, Fuellbrunn, N, Kiontke, S, Langemeyer, L, Januliene, D, Schnelle, K, Kuemmel, D, Froehlich, F, Moeller, A, Ungermann, C. | | Deposit date: | 2022-05-11 | | Release date: | 2022-09-28 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structure of the endosomal CORVET tethering complex.
Nat Commun, 15, 2024
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8A3I
 | | X-ray crystal structure of a de novo designed antiparallel coiled-coil homotetramer with 3 heptad repeats, apCC-Tet*3 | | Descriptor: | apCC-Tet*3 | | Authors: | Naudin, E.A, Mylemans, B, Albanese, K.I, Woolfson, D.N. | | Deposit date: | 2022-06-08 | | Release date: | 2022-10-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | From peptides to proteins: coiled-coil tetramers to single-chain 4-helix bundles.
Chem Sci, 13, 2022
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6TWZ
 | | 14-3-3 sigma complexed with a phosphorylated 16E6 peptide | | Descriptor: | 14-3-3 protein sigma, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, D(-)-TARTARIC ACID, ... | | Authors: | Gogl, G, Cousido-Siah, A, Sluchanko, N.N, Trave, G. | | Deposit date: | 2020-01-13 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dual Specificity PDZ- and 14-3-3-Binding Motifs: A Structural and Interactomics Study.
Structure, 28, 2020
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7QE3
 | | Se-M variant of B-trefoil lectin from Salpingoeca rosetta in complex with GalNAc | | Descriptor: | (2S)-hexane-1,2,6-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-galactopyranose, ... | | Authors: | Notova, S, Varrot, A. | | Deposit date: | 2021-12-01 | | Release date: | 2022-09-14 | | Last modified: | 2022-09-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The choanoflagellate pore-forming lectin SaroL-1 punches holes in cancer cells by targeting the tumor-related glycosphingolipid Gb3.
Commun Biol, 5, 2022
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7LOG
 | | T4 lysozyme mutant L99A in complex with 3-butylpyridine | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-butylpyridine, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8CWM
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5IEW
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8Q71
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | | Deposit date: | 2023-08-15 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.322 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.
J.Med.Chem., 66, 2023
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6WVW
 | | Crystal structure of the R59P-SNAP25 containing SNARE complex | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CALCIUM ION, Synaptosomal-associated protein 25, ... | | Authors: | Zhou, Q, White, K.I, Brunger, A.T. | | Deposit date: | 2020-05-07 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Role of Aberrant Spontaneous Neurotransmission in SNAP25-Associated Encephalopathies.
Neuron, 109, 2021
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5WEG
 | | Crystal Structure of UDP-glucose pyrophosphorylase from Sugarcane | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, UTP--glucose-1-phosphate uridylyltransferase | | Authors: | Cotrim, C.A, Soares, J.S.M, Kobe, B, Menossi, M. | | Deposit date: | 2017-07-10 | | Release date: | 2018-03-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure and insights into the oligomeric state of UDP-glucose pyrophosphorylase from sugarcane.
PLoS ONE, 13, 2018
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7QE4
 | | B-trefoil lectin from Salpingoeca rosetta in complex with GalNAc | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose, CHLORIDE ION, ... | | Authors: | Notova, S, Varrot, A. | | Deposit date: | 2021-12-01 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The choanoflagellate pore-forming lectin SaroL-1 punches holes in cancer cells by targeting the tumor-related glycosphingolipid Gb3.
Commun Biol, 5, 2022
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7LVP
 | | Cryptococcus neoformans AIR synthetase | | Descriptor: | 1,2-ETHANEDIOL, AIR synthase, GLYCINE, ... | | Authors: | Chua, S.M.H, Luo, Z, Lim, B.Y.J, Kobe, B, Fraser, J.A. | | Deposit date: | 2021-02-26 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structural features of Cryptococcus neoformans bifunctional GAR/AIR synthetase may present novel antifungal drug targets.
J.Biol.Chem., 297, 2021
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5WDG
 | | Acetolactate Synthase from Klebsiella pneumoniae in Complex with a Reaction Intermediate | | Descriptor: | (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid, Acetolactate synthase, catabolic, ... | | Authors: | Latta, A.J, Andrews, F.H, McLeish, M.J. | | Deposit date: | 2017-07-05 | | Release date: | 2018-07-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Acetolactate Synthase from Klebsiella pneumoniae in Complex with Mechanism-Based Inhibitor
To Be Published
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4Q8M
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6QZS
 | | 14-3-3 sigma in complex with FOXO1 pS256 peptide | | Descriptor: | 14-3-3 protein sigma, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FOXO1 pS256 site, ... | | Authors: | Ottmann, C, Wolter, M, Lau, R.A. | | Deposit date: | 2019-03-12 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | AMPK and AKT protein kinases hierarchically phosphorylate the N-terminus of the FOXO1 transcription factor, modulating interactions with 14-3-3 proteins.
J.Biol.Chem., 294, 2019
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6HS2
 | | EthR2 in complex with compound 31 (BDM76150) | | Descriptor: | (1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one, Probable transcriptional regulatory protein | | Authors: | Wintjens, R, Wohlkonig, A, Tanina, A. | | Deposit date: | 2018-09-28 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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7QLP
 | | Structure of beta-lactamase TEM-171 complexed with tazobactam intermediate at 2.3 A resolution | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | | Authors: | Hakanpaa, J, Petrova, T, Samygina, V.R, Lamzin, V.S, Egorov, A.M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structures of the molecular class A beta-lactamase TEM-171 and its complexes with tazobactam.
Acta Crystallogr D Struct Biol, 78, 2022
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6HNZ
 | | TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM41231 | | Descriptor: | 4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one, HTH-type transcriptional regulator EthR | | Authors: | Wintjens, R, Wohlkonig, A. | | Deposit date: | 2018-09-17 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A comprehensive analysis of the protein-ligand interactions in crystal structures of Mycobacterium tuberculosis EthR.
Biochim Biophys Acta Proteins Proteom, 1867, 2018
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4XCT
 | | Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain. | | Descriptor: | (2S,3S)-butane-2,3-diol, (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide, 1,2-ETHANEDIOL, ... | | Authors: | Stura, E.A, Tepshi, L, Nuti, E, Dive, V, Cassar-Lajeunesse, E, Vera, L, Rossello, A. | | Deposit date: | 2014-12-18 | | Release date: | 2015-04-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity.
J.Med.Chem., 58, 2015
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5F5I
 | | Crystal Structure of human JMJD2A complexed with KDOOA011340 | | Descriptor: | 2-[[(phenylmethyl)amino]methyl]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | | Authors: | Krojer, T, Vollmar, M, Crawley, L, Szykowska, A, Gileadi, C, Johansson, C, England, K, Yang, H, Burgess-Brown, N, Brennan, P, Bountra, C, Arrowsmith, C.H, Edwards, A, Oppermann, U, von Delft, F, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-04 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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6HO2
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6U32
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6HO7
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