8TT2
 
 | | Pseudomonas fluorescens isocyanide hydratase pH=5.4 | | Descriptor: | 1,2-ETHANEDIOL, Isonitrile hydratase InhA | | Authors: | Wilson, M.A, Smith, N, Dasgupta, M, Dolamore, C. | | Deposit date: | 2023-08-12 | | Release date: | 2023-09-20 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Changes in an enzyme ensemble during catalysis observed by high-resolution XFEL crystallography.
Sci Adv, 10, 2024
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8TT4
 | | Pseudomonas fluorescens isocyanide hydratase pH=6.0 | | Descriptor: | 1,2-ETHANEDIOL, Isonitrile hydratase InhA | | Authors: | Wilson, M.A, Smith, N, Dasgupta, M, Dolamore, C. | | Deposit date: | 2023-08-12 | | Release date: | 2023-09-20 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Changes in an enzyme ensemble during catalysis observed by high-resolution XFEL crystallography.
Sci Adv, 10, 2024
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5INL
 | | Mouse Tdp2 reaction product (5'-phosphorylated DNA)-Mg2+ complex with deoxyadenosine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DNA (5'-D(P*AP*CP*GP*AP*AP*TP*TP*CP*G)-3'), ... | | Authors: | Schellenberg, M.J, Vilas, C.K, Williams, R.S. | | Deposit date: | 2016-03-07 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.551 Å) | | Cite: | Reversal of DNA damage induced Topoisomerase 2 DNA-protein crosslinks by Tdp2.
Nucleic Acids Res., 44, 2016
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4XYO
 | | Structure of AgrA LytTR domain | | Descriptor: | 1,2-ETHANEDIOL, Accessory gene regulator A | | Authors: | Gopal, B, Rajasree, K. | | Deposit date: | 2015-02-02 | | Release date: | 2016-04-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Conformational features of theStaphylococcus aureusAgrA-promoter interactions rationalize quorum-sensing triggered gene expression.
Biochem Biophys Rep, 6, 2016
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6DQ3
 | | Streptococcus pyogenes deacetylase PplD in complex with acetate | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, IMIDAZOLE, ... | | Authors: | Li, J, Korotkova, N, Korotkov, K.V. | | Deposit date: | 2018-06-10 | | Release date: | 2019-05-01 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | PplD is a de-N-acetylase of the cell wall linkage unit of streptococcal rhamnopolysaccharides
Nat Commun, 13, 2022
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7P51
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide, ... | | Authors: | Hanoulle, X, Moschidi, D. | | Deposit date: | 2021-07-13 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.474 Å) | | Cite: | NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6QEE
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7R2A
 | | Crystal structure of Ta_Cel5A Y200F variant, apoform | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, EGI, SULFATE ION | | Authors: | Dutoit, R. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of Ta_Cel5A Y200F variant, apoform
To Be Published
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8B4Z
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9G7Q
 | | Structure of the StayRose dimer | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, StayRose | | Authors: | Crow, A. | | Deposit date: | 2024-07-22 | | Release date: | 2025-05-21 | | Last modified: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | StayRose: a photostable StayGold derivative red-shifted by genetic code expansion.
J.Biol.Chem., 2025
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7OQP
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ113 | | Descriptor: | ACETATE ION, N-[[(3R)-1-[6-(1-benzothiophen-4-ylmethylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-4-[[(3S)-3-propan-2-yl-2-azaspiro[3.3]heptan-2-yl]methyl]benzamide, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-06-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
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9GN8
 | | Crystal Structure of UFC1 E149D | | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, SODIUM ION, ... | | Authors: | Kumar, M, Banerjee, S, Isupov, M.N, Wiener, R. | | Deposit date: | 2024-08-31 | | Release date: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | UFC1 reveals the multifactorial and plastic nature of oxyanion holes in E2 conjugating enzymes.
Nat Commun, 16, 2025
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8FC7
 | | Cryo-EM structure of the human TRPV4 - RhoA in complex with GSK2798745 | | Descriptor: | 1-({(5S,7S)-3-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]decan-7-yl}methyl)-1H-benzimidazole-6-carbonitrile, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Kwon, D.H, Lee, S.-Y, Zhang, F. | | Deposit date: | 2022-12-01 | | Release date: | 2023-07-12 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | TRPV4-Rho GTPase complex structures reveal mechanisms of gating and disease.
Nat Commun, 14, 2023
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6W6R
 | | WT HTLV-1 Protease in Complex with UMass6 (UM6) | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, HTLV-1 Protease | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | To Be Determined
To Be Published
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1F8B
 | | Native Influenza Virus Neuraminidase in Complex with NEU5AC2EN | | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Smith, B.J, Colman, P.M, Von Itzstein, M, Danylec, B, Varghese, J.N. | | Deposit date: | 2000-06-30 | | Release date: | 2001-04-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Analysis of inhibitor binding in influenza virus neuraminidase.
Protein Sci., 10, 2001
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1F8C
 | | Native Influenza Neuraminidase in Complex with 4-amino-2-deoxy-2,3-dehydro-N-neuraminic Acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, ... | | Authors: | Smith, B.J, Colman, P.M, Von Itzstein, M, Danylec, B, Varghese, J.N. | | Deposit date: | 2000-06-30 | | Release date: | 2001-04-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Analysis of inhibitor binding in influenza virus neuraminidase.
Protein Sci., 10, 2001
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1F8D
 | | Native Influenza Neuraminidase in Complex with 9-amino-2-deoxy-2,3-dehydro-N-neuraminic Acid | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 9-AMINO-2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, ... | | Authors: | Smith, B.J, Colman, P.M, Von Itzstein, M, Danylec, B, Varghese, J.N. | | Deposit date: | 2000-06-30 | | Release date: | 2001-04-11 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Analysis of inhibitor binding in influenza virus neuraminidase.
Protein Sci., 10, 2001
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6YJH
 | | Crystal structure of Imidazole Glycerol Phosphate Dehydratase from Mycobacterium tuberculosis at 1.61 A resolution | | Descriptor: | Imidazoleglycerol-phosphate dehydratase, MANGANESE (II) ION | | Authors: | Timofeev, V.I, Abramchik, Y.A, Skvortsov, T.A, Azhikina, T.L, Muravieva, T.I, Kostromina, M.A, Esipov, R.S, Kuranova, I.P. | | Deposit date: | 2020-04-03 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystal structure of Imidazole Glycerol Phosphate Dehydratase from Mycobacterium tuberculosis at 1.61 A resolution
To Be Published
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6YJM
 | | Crystal Structure of the Catalytic Domain of ADAMTS-5 in Complex with the Inhibitor GLPG1972 | | Descriptor: | (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione, A disintegrin and metalloproteinase with thrombospondin motifs 5, CALCIUM ION, ... | | Authors: | Goepfert, A, Leonard, P, Triballeau, N, Fleury, D, Mollat, P, Lamers, M. | | Deposit date: | 2020-04-03 | | Release date: | 2021-04-14 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of GLPG1972/S201086, a Potent, Selective, and Orally Bioavailable ADAMTS-5 Inhibitor for the Treatment of Osteoarthritis.
J.Med.Chem., 64, 2021
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8HTG
 | | Crystal structure of Golf in complex with GTP-gamma S and Mg | | Descriptor: | 1,2-ETHANEDIOL, 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Guanine nucleotide-binding protein G(olf) subunit alpha, ... | | Authors: | Kang, H, Choi, H.-J. | | Deposit date: | 2022-12-21 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Understanding the molecular mechanisms of odorant binding and activation of the human OR52 family.
Nat Commun, 14, 2023
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7OQL
 | | Crystal structure of the human METTL3-METTL14 complex with compound UOZ094 | | Descriptor: | (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol, ACETATE ION, N6-adenosine-methyltransferase catalytic subunit, ... | | Authors: | Bedi, R.K, Huang, D, Caflisch, A. | | Deposit date: | 2021-06-03 | | Release date: | 2021-10-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Inhibitors of the m6A-RNA Writer Enzyme METTL3
Acs Bio Med Chem Au, 2023
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8AXS
 | | Sialidases and Fucosidases of Akkermansia muciniphila are key for rapid growth on colonic mucin and nutrient sharing amongst mucin-associated human gut microbiota | | Descriptor: | 1,2-ETHANEDIOL, 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, CALCIUM ION, ... | | Authors: | Sakanaka, H, Nielsen, T.S, Pichler, M.J, Nordberg Karlsson, E, Abou Hachem, M, Morth, J.P. | | Deposit date: | 2022-08-31 | | Release date: | 2023-03-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Sialidases and fucosidases of Akkermansia muciniphila are crucial for growth on mucin and nutrient sharing with mucus-associated gut bacteria.
Nat Commun, 14, 2023
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7R4B
 | | The Bacillus pumilus chorismate mutase | | Descriptor: | 1,2-ETHANEDIOL, Chorismate mutase AroH | | Authors: | Lund, B.A. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The Bacillus pumilus chorismate mutase
To Be Published
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8WXY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | | Descriptor: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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9FXS
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