9FOJ
 
 | | LGTV TP21. Langat virus, strain TP21 | | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope protein E, ... | | Authors: | Bisikalo, K, Rosendal, E. | | Deposit date: | 2024-06-12 | | Release date: | 2024-11-06 | | Last modified: | 2025-10-08 | | Method: | ELECTRON MICROSCOPY (3.82 Å) | | Cite: | Influence of the pre-membrane and envelope proteins on structure, pathogenicity, and tropism of tick-borne encephalitis virus.
J.Virol., 99, 2025
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5FLP
 | | Native state mass spectrometry, surface plasmon resonance and X-ray crystallography correlate strongly as a fragment screening combination | | Descriptor: | 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole, CARBONIC ANHYDRASE 2, DIMETHYL SULFOXIDE, ... | | Authors: | Woods, L.A, Dolezal, O, Ren, B, Ryan, J.H, Peat, T.S, Poulsen, S.A. | | Deposit date: | 2015-10-28 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Native State Mass Spectrometry, Surface Plasmon Resonance and X-Ray Crystallography Correlate Strongly as a Fragment Screening Combination.
J.Med.Chem., 59, 2016
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7IEZ
 | | Crystal structure of Endothiapepsin in complex with fragment EOS103253 from ECBL-96 | | Descriptor: | 1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Wollenhaupt, J, Benz, L.S, Jirgensons, A, Miletic, T, Mueller, U, Weiss, M.S. | | Deposit date: | 2025-06-05 | | Release date: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | From fragments to follow-ups: rapid hit expansion by making use of EU-OPENSCREEN resources.
Rsc Med Chem, 2025
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4UA9
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5AK7
 | | Structure of wt Porphyromonas gingivalis peptidylarginine deiminase | | Descriptor: | 1,2-ETHANEDIOL, ALANINE, ARGININE, ... | | Authors: | Kopec, J, Montgomery, A, Shrestha, L, Kiyani, W, Nowak, R, Burgess-Brown, N, Venables, P.J, Yue, W.W. | | Deposit date: | 2015-03-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Crystal Structure of Porphyromonas Gingivalis Peptidylarginine Deiminase: Implications for Autoimmunity in Rheumatoid Arthritis.
Ann.Rheum.Dis., 75, 2016
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8C9G
 | | Priestia megaterium mupirocin-sensitive isoleucyl-tRNA synthetase 1 complexed with mupirocin | | Descriptor: | CHLORIDE ION, GLYCEROL, Isoleucine--tRNA ligase, ... | | Authors: | Brkic, A, Leibundgut, M, Jablonska, J, Zanki, V, Car, Z, Petrovic Perokovic, V, Ban, N, Gruic-Sovulj, I. | | Deposit date: | 2023-01-22 | | Release date: | 2023-08-23 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Antibiotic hyper-resistance in a class I aminoacyl-tRNA synthetase with altered active site signature motif.
Nat Commun, 14, 2023
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5FNQ
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | 3-(4-CHLOROPHENYL)PROPANOIC ACID, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5IVB
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5A01
 | | O-GlcNAc transferase from Drososphila melanogaster | | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, O-GLYCOSYLTRANSFERASE | | Authors: | Mariappa, D, Zheng, X, Schimpl, M, Raimi, O, Rafie, K, Ferenbach, A.T, Mueller, H.J, van Aalten, D.M.F. | | Deposit date: | 2015-04-15 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Dual functionality of O-GlcNAc transferase is required for Drosophila development.
Open Biol, 5, 2015
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5N6V
 | | Crystal structure of Neisseria polysaccharea amylosucrase mutant derived from Neutral genetic Drift-based engineering | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Amylosucrase, ... | | Authors: | Daude, D, Verges, A, Tranier, S. | | Deposit date: | 2017-02-16 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Neutral Genetic Drift-Based Engineering of a Sucrose-Utilizing Enzyme toward Glycodiversification.
Acs Catalysis, 2019
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6EHN
 | | Structural insight into a promiscuous CE15 esterase from the marine bacterial metagenome | | Descriptor: | Carbohydrate esterase MZ0003, GLYCEROL | | Authors: | Helland, R, De Santi, C, Gani, O, Williamson, A.K. | | Deposit date: | 2017-09-13 | | Release date: | 2018-03-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural insight into a CE15 esterase from the marine bacterial metagenome.
Sci Rep, 7, 2017
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5BS6
 | | Apo structure of transcriptional factor AraR from Bacteroides thetaiotaomicron VPI | | Descriptor: | 1,2-ETHANEDIOL, transcriptional regulator AraR | | Authors: | Chang, C, Tesar, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2015-06-01 | | Release date: | 2015-06-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | A novel transcriptional regulator of L-arabinose utilization in human gut bacteria.
Nucleic Acids Res., 43, 2015
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9I54
 | | Dopamine 1 receptor:GaS complex bound to 24 | | Descriptor: | 6-(3-fluoranyl-5-furo[3,2-c]pyridin-4-yloxy-pyridin-2-yl)-1,5-dimethyl-pyrimidine-2,4-dione, Beta-2 adrenergic receptor,D(1A) dopamine receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Clairfeuille, T, Rodriguez Sarmiento, R.M. | | Deposit date: | 2025-01-27 | | Release date: | 2025-07-16 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.72 Å) | | Cite: | Orally Bioavailable Dopamine D1/D5 Receptor-Biased Agonists to Study the Role of beta-Arrestin in Treatment-Related Dyskinesia in Parkinson's Disease.
J.Med.Chem., 68, 2025
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6T4N
 | | Human Carbonic anhydrase II bound by 2,4,6-trimethylbenzenesulfonamide | | Descriptor: | 2,4,6-trimethylbenzenesulfonamide, 2-piperazin-1-ylethanol, BICINE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-10-14 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle.
Biophys.J., 119, 2020
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7VTP
 | | Cryo-EM structure of PYD-deleted human NLRP3 hexamer | | Descriptor: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Ohto, U, Shimizu, T. | | Deposit date: | 2021-10-30 | | Release date: | 2022-03-09 | | Last modified: | 2024-06-26 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Structural basis for the oligomerization-mediated regulation of NLRP3 inflammasome activation.
Proc.Natl.Acad.Sci.USA, 119, 2022
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4D6S
 | | crystal structure of human JMJD2D in complex with N-OXALYLGLYCINE and bound 5,6-Dimethylbenzimidazole | | Descriptor: | 1,2-ETHANEDIOL, 5,6-DIMETHYLBENZIMIDAZOLE, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Vollmar, M, Bradley, A, Crawley, L, Szykowska, A, Burgess-Brown, N, Gileadi, C, Johansson, C, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2014-11-14 | | Release date: | 2014-12-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal Structure of Human Jmjd2D in Complex with N-Oxalylglycine and Bound 5,6- Dimethylbenzimidazole
To be Published
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7VUE
 | | Structural insight of the molecular mechanism of cilofexor bound to FXR | | Descriptor: | 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid, Bile acid receptor, Peptide from Nuclear receptor coactivator 2 | | Authors: | Jiang, L, Chen, Y.C. | | Deposit date: | 2021-11-02 | | Release date: | 2022-03-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structural insight into the molecular mechanism of cilofexor binding to the farnesoid X receptor.
Biochem.Biophys.Res.Commun., 595, 2022
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5IVX
 | | Crystal Structure of B4.2.3 T-Cell Receptor and H2-Dd P18-I10 Complex | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | | Authors: | Natarajan, K, Jiang, J, Margulies, D. | | Deposit date: | 2016-03-21 | | Release date: | 2017-03-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An allosteric site in the T-cell receptor C beta domain plays a critical signalling role.
Nat Commun, 8, 2017
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5J1U
 | | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(furan-3-ylmethyl)pyrrolidine-1-carboxamide at 1.80A resolution | | Descriptor: | EthR, N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide | | Authors: | Blaszczyk, M, Surade, S, Nikiforov, P.O, Abell, C, Blundell, T.L. | | Deposit date: | 2016-03-29 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment-Sized EthR Inhibitors Exhibit Exceptionally Strong Ethionamide Boosting Effect in Whole-Cell Mycobacterium tuberculosis Assays.
ACS Chem. Biol., 12, 2017
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9EZ6
 | | Complex of a mutant of the SARS-CoV-2 main protease Mpro with the nsp14/15 substrate peptide. | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Battistutta, R, Fornasier, E, Giachin, G. | | Deposit date: | 2024-04-10 | | Release date: | 2025-02-12 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Allostery in homodimeric SARS-CoV-2 main protease.
Commun Biol, 7, 2024
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5E8W
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5A2F
 | | Two membrane distal IgSF domains of CD166 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CD166 ANTIGEN | | Authors: | Chappell, P.E, Johnson, S, Lea, S.M, Brown, M.H. | | Deposit date: | 2015-05-18 | | Release date: | 2015-07-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structures of Cd6 and its Ligand Cd166 Give Insight Into Their Interaction.
Structure, 23, 2015
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6P9L
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5T4R
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6I8Y
 | | Crystal structure of Spindlin1 in complex with the Methyltransferase inhibitor A366 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine, ... | | Authors: | Srikannathasan, V, Johansson, C, Gileadi, C, Shrestha, L, Sorrell, F.J, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2018-11-21 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
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