8P1A
 
 | | Lysozyme structure solved from serial crystallography data collected at 2 kHz for 5 seconds with JUNGFRAU detector at MAXIV | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C | | Authors: | Nan, J, Leonarski, F, Furrer, A, Dworkowski, F. | | Deposit date: | 2023-05-11 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source.
Iucrj, 10, 2023
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7RUI
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844 | | Descriptor: | Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | Deposit date: | 2021-08-17 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844
To Be Published
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8P1D
 | | Lysozyme structure solved from serial crystallography data collected at 100 Hz with JUNGFRAU detector at MAXIV | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Nan, J, Leonarski, F, Furrer, A, Dworkowski, F. | | Deposit date: | 2023-05-11 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source.
Iucrj, 10, 2023
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7RRF
 | | Carbonic Anhydrase IX-mimic in complex with Beta-Galactose_2C | | Descriptor: | 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside, Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.E, McKenna, R. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
To Be Published
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6ZJ1
 | | Structure of an inactive E404Q variant of the catalytic domain of human endo-alpha-mannosidase MANEA in complex with tetrasaccharide N-glycan fragment and hexatungstotellurate(VI) TEW | | Descriptor: | 6-tungstotellurate(VI), Glycoprotein endo-alpha-1,2-mannosidase, MAGNESIUM ION, ... | | Authors: | Sobala, L.F, Fernandes, P.Z, Hakki, Z, Thompson, A.J, Howe, J.D, Hill, M, Zitzmann, N, Davies, S, Stamataki, Z, Butters, T.D, Alonzi, D.S, Williams, S.J, Davies, G.J. | | Deposit date: | 2020-06-27 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.957 Å) | | Cite: | Structure of human endo-alpha-1,2-mannosidase (MANEA), an antiviral host-glycosylation target.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8FLW
 | | Cryo-EM Structure of PGT145 DU303 Fab in complex with BG505 DS-SOSIP.664 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Gorman, J, Kwong, P.D. | | Deposit date: | 2022-12-22 | | Release date: | 2023-05-31 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Improved HIV-1 neutralization breadth and potency of V2-apex antibodies by in silico design.
Cell Rep, 42, 2023
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5HD6
 | | High resolution structure of 3-hydroxydecanoyl-(acyl carrier protein) dehydratase from Yersinia pestis at 1.35 A | | Descriptor: | 3-hydroxydecanoyl-[acyl-carrier-protein] dehydratase, GLYCEROL | | Authors: | Chang, C, Maltseva, N, Kim, Y, Mulligan, R, Kwon, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-01-04 | | Release date: | 2016-01-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | High resolution structure of 3-hydroxydecanoyl-(acyl carrier protein) dehydratase from Yersinia pestis at 1.35 A
To Be Published
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5H8B
 | | Crystal structure of CK2 with compound 2 | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase II subunit alpha, SULFATE ION, ... | | Authors: | Ferguson, A.D. | | Deposit date: | 2015-12-23 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Potent and Selective CK2 Kinase Inhibitors with Effects on Wnt Pathway Signaling in Vivo.
Acs Med.Chem.Lett., 7, 2016
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6E3M
 | | The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, ... | | Authors: | Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M. | | Deposit date: | 2018-07-14 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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8IY6
 | | ETB-Gi complex bound to Endotheline-1, focused on receptor | | Descriptor: | Endothelin type B receptor, Endothelin-1 | | Authors: | Sano, F.K, Akasaka, H, Shihoya, W, Nureki, O. | | Deposit date: | 2023-04-04 | | Release date: | 2023-08-16 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.13 Å) | | Cite: | Cryo-EM structure of the endothelin-1-ET B -G i complex.
Elife, 12, 2023
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5XOT
 | | Crystal structure of pHLA-B35 in complex with TU55 T cell receptor | | Descriptor: | An HIV reverse transcriptase epitope, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Shi, Y, Qi, J, Gao, G.F. | | Deposit date: | 2017-05-31 | | Release date: | 2017-06-14 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.787 Å) | | Cite: | Conserved V delta 1 Binding Geometry in a Setting of Locus-Disparate pHLA Recognition by delta / alpha beta T Cell Receptors (TCRs): Insight into Recognition of HIV Peptides by TCRs.
J. Virol., 91, 2017
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7NWQ
 | | A carbohydrate binding module family 9 (CBM9) from Caldicellulosiruptor kristjanssonii in complex with cellotriose | | Descriptor: | 1,2-ETHANEDIOL, Beta-xylanase, CALCIUM ION, ... | | Authors: | Krska, D, Mazurkewich, S, Navarro Poulsen, J, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2021-03-17 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.231 Å) | | Cite: | Structural and Functional Analysis of a Multimodular Hyperthermostable Xylanase-Glucuronoyl Esterase from Caldicellulosiruptor kristjansonii .
Biochemistry, 60, 2021
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6I1B
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6TZ7
 | | Crystal Structure of Aspergillus fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) | | Descriptor: | 1,2-ETHANEDIOL, 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, CALCIUM ION, ... | | Authors: | Fox III, D, Horanyi, P.S. | | Deposit date: | 2019-08-10 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents.
Nat Commun, 10, 2019
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7NC4
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8UCB
 | | IRAK4 in complex with compound 8 | | Descriptor: | 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
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7NQ0
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6I0L
 | | Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor | | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea, ACETATE ION, Carbonic anhydrase 1, ... | | Authors: | Ferraroni, M, Supuran, C.T, Bozdag, M, Chiapponi, D. | | Deposit date: | 2018-10-26 | | Release date: | 2019-11-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Carbonic anhydrase inhibitors based on sorafenib scaffold: Design, synthesis, crystallographic investigation and effects on primary breast cancer cells.
Eur.J.Med.Chem., 182, 2019
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8XLV
 | | Cryo-EM structure of SARS-CoV-2 Omicron BA.2.86 spike protein(6P), 1-RBD-up state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-26 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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7QIZ
 | | Specific features and methylation sites of a plant 80S ribosome | | Descriptor: | 1,4-DIAMINOBUTANE, 18S, 25S rRNA, ... | | Authors: | Cottilli, P, Itoh, Y, Amunts, A. | | Deposit date: | 2021-12-16 | | Release date: | 2022-08-03 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.38 Å) | | Cite: | Cryo-EM structure and rRNA modification sites of a plant ribosome.
Plant Commun., 3, 2022
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6G48
 | | Sporosarcina pasteurii urease inhibited by silver | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Ciurli, S. | | Deposit date: | 2018-03-27 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | The structure of urease inactivated by Ag(i): a new paradigm for enzyme inhibition by heavy metals.
Dalton Trans, 47, 2018
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6ORQ
 | | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch antibody Ab275MUR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab275MUR antibody Fab heavy chain, ... | | Authors: | Abernathy, M.E, Gristick, H.B, Bjorkman, P.J. | | Deposit date: | 2019-04-30 | | Release date: | 2019-06-12 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Immunization expands B cells specific to HIV-1 V3 glycan in mice and macaques.
Nature, 570, 2019
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8TO9
 | | Cryo-EM structure of TRNM-f*01 Fab in complex with HIV-1 Env trimer ConC SOSIP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp120, ... | | Authors: | Roark, R.S, Morano, N.C, Shapiro, L.S, Kwong, P.D. | | Deposit date: | 2023-08-03 | | Release date: | 2024-08-07 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (4.03 Å) | | Cite: | Potent and broad HIV-1 neutralization in fusion peptide-primed SHIV-infected macaques.
Cell, 187, 2024
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7LOB
 | | T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | | Descriptor: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7N5X
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-07 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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