6XOA
 
 | | The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase | | Authors: | Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-07-06 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The crystal structure of 3CL MainPro of SARS-CoV-2 with C145S mutation
To Be Published
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6XV7
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.668 Å) | | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7RSP
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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7RSV
 | | Structure of the VPS34 kinase domain with compound 5 | | Descriptor: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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8YK2
 | | Blood group B alpha-1,3-galactosidase AgaBb from Bifidobacterium bifidum, construct T7-tag_24-700 | | Descriptor: | Alpha-galactosidase, GLYCEROL, SODIUM ION, ... | | Authors: | Kashima, T, Akama, M, Ashida, H, Fushinobu, S. | | Deposit date: | 2024-03-04 | | Release date: | 2024-07-10 | | Last modified: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal Structure of Bifidobacterium bifidum Glycoside Hydrolase Family 110 alpha-Galactosidase Specific for Blood Group B Antigen.
J Appl Glycosci (1999), 71, 2024
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4RZK
 | | Crystal structure of Sulfolobus solfataricus Hsp20.1 ACD | | Descriptor: | Small heat shock protein hsp20 family | | Authors: | Liang, L, Yun, C.H. | | Deposit date: | 2014-12-22 | | Release date: | 2015-12-23 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.677 Å) | | Cite: | Crystal structure and function of an unusual dimeric Hsp20.1 provide insight into the thermal protection mechanism of small heat shock proteins.
Biochem.Biophys.Res.Commun., 2015
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8C6D
 | | Production of antigenically stable enterovirus A71 virus-like particles in Pichia pastoris as a vaccine candidate. | | Descriptor: | (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol, Genome polyprotein, Genome polyprotein (Fragment) | | Authors: | Kingston, N.J, Snowden, J.S, Stonehouse, N.J, Rowlands, D.J, Hogle, J.M. | | Deposit date: | 2023-01-11 | | Release date: | 2023-02-22 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Production of antigenically stable enterovirus A71 virus-like particles in Pichia pastoris as a vaccine candidate.
Biorxiv, 2023
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6FKO
 | | Deoxyguanylosuccinate synthase (DgsS) quaternary structure with ATP, dGMP, hadacidin at 2.1 Angstrom resolution | | Descriptor: | 2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Adenylosuccinate synthetase, ... | | Authors: | Sleiman, D, Loc'h, J, Haouz, A, Kaminski, P.A. | | Deposit date: | 2018-01-24 | | Release date: | 2019-06-26 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Deoxyguanylosuccinate synthase (DgsS) quaternary structure with ATP, dGMP, HAdacidin at 2.1 Angstrom resolution
To Be Published
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7A6C
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8I5P
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7R6Z
 | | OXA-48 bound by Compound 3.3 | | Descriptor: | 1,2-ETHANEDIOL, 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid, Beta-lactamase, ... | | Authors: | Taylor, D.M, Hu, L, Prasad, B.V.V, Sankaran, B, Palzkill, T. | | Deposit date: | 2021-06-24 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Unique Diacidic Fragments Inhibit the OXA-48 Carbapenemase and Enhance the Killing of Escherichia coli Producing OXA-48.
Acs Infect Dis., 7, 2021
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8CIS
 | | The FERM domain of human moesin with two bound peptides identified by phage display | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, C3P, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Leisner, T.M, Fairhead, M, Bountra, C, von Delft, F, Pearce, K.H, Brennan, P.E. | | Deposit date: | 2023-02-10 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Discovery of FERM domain protein-protein interaction inhibitors for MSN and CD44 as a potential therapeutic approach for Alzheimer's disease.
J.Biol.Chem., 299, 2023
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8I9T
 | | Cryo-EM structure of a Chaetomium thermophilum pre-60S ribosomal subunit - State Dbp10-1 | | Descriptor: | 60S ribosomal protein L12-like protein, 60S ribosomal protein L13, 60S ribosomal protein L14-like protein, ... | | Authors: | Lau, B, Huang, Z, Beckmann, R, Hurt, E, Cheng, J. | | Deposit date: | 2023-02-07 | | Release date: | 2023-05-17 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Mechanism of 5S RNP recruitment and helicase-surveilled rRNA maturation during pre-60S biogenesis.
Embo Rep., 24, 2023
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9BA9
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6R8C
 | | HIV capsid hexamer with IP5 ligand | | Descriptor: | Gag polyprotein, MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE | | Authors: | James, L.C. | | Deposit date: | 2019-04-01 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | HIV hexamer
to be published
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6FJN
 | | Adenovirus species 26 knob protein, 0.97A | | Descriptor: | 1,2-ETHANEDIOL, Fiber | | Authors: | Rizkallah, P.J, Parker, A.L, Baker, A.T. | | Deposit date: | 2018-01-22 | | Release date: | 2019-02-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Diversity within the adenovirus fiber knob hypervariable loops influences primary receptor interactions.
Nat Commun, 10, 2019
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9BA8
 | | O-GlcNAcase (OGA) inhibitor complex for the Treatment of Alzheimer's Disease | | Descriptor: | N-[4-fluoro-5-({(2S,4S)-2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]acetamide, Protein O-GlcNAcase | | Authors: | Hendle, J, Romero, R. | | Deposit date: | 2024-04-03 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Discovery and clinical translation of ceperognastat, an O-GlcNAcase (OGA) inhibitor, for the treatment of Alzheimer's disease.
Alzheimers Dement (N Y), 10, 2024
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8VOI
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8I5Q
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9FHD
 | | hKHK-C in fomplex with BI-9787 | | Descriptor: | (2~{S})-3-[3-[[4-[bis(fluoranyl)methyl]-3-cyano-6-[(3~{S})-3-(dimethylamino)pyrrolidin-1-yl]pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]-2-methyl-propanoic acid, Ketohexokinase, SULFATE ION | | Authors: | Ebenhoch, R, Pautsch, A. | | Deposit date: | 2024-05-27 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.845 Å) | | Cite: | Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability.
Bioorg.Med.Chem.Lett., 112, 2024
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8VOH
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7BR4
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6XGZ
 | | Crystal structure of E. coli MlaFB ABC transport subunits in the monomeric state | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter maintaining OM lipid asymmetry, cytoplasmic STAS component, ... | | Authors: | Chang, Y, Bhabha, G, Ekiert, D.C. | | Deposit date: | 2020-06-18 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure of MlaFB uncovers novel mechanisms of ABC transporter regulation.
Elife, 9, 2020
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6XI0
 | | R. capsulatus cyt bc1 (CIII2) at 3.3A | | Descriptor: | Cytochrome b, Cytochrome c1, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Steimle, S, Van Eeuwen, T, Ozturk, Y, Kim, H.J, Braitbard, M, Selamoglu, N, Garcia, B.A, Schneidman-Duhovny, D, Murakami, K, Daldal, F. | | Deposit date: | 2020-06-19 | | Release date: | 2020-12-30 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structures of engineered active bc 1 -cbb 3 type CIII 2 CIV super-complexes and electronic communication between the complexes.
Nat Commun, 12, 2021
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7BRF
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