7R9C
 
 | | Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ... | | Authors: | Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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4RHQ
 | | Crystal structure of T. brucei arginase-like protein double mutant S149D/S153D | | Descriptor: | 1,2-ETHANEDIOL, Arginase, GLYCEROL | | Authors: | Hai, Y, Barrett, M.P, Christianson, D.W. | | Deposit date: | 2014-10-02 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal Structure of an Arginase-like Protein from Trypanosoma brucei That Evolved without a Binuclear Manganese Cluster.
Biochemistry, 54, 2015
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7VDP
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase 5 activator 1, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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9NPI
 | | X-ray crystal structure of recombinant Can f 1 in complex with human IgE 12F3 Fab | | Descriptor: | CHLORIDE ION, Human IgE 12F3 heavy chain, Human IgE 12F3 light chain, ... | | Authors: | Khatri, K, Ball, A, Smith, S.A, Champan, M.D, Pomes, A, Chruszcz, M. | | Deposit date: | 2025-03-11 | | Release date: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Human IgE monoclonal antibodies define two unusual epitopes trapping dog allergen Can f 1 in different conformations.
Protein Sci., 34, 2025
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7S05
 | | Cryo-EM structure of human GlcNAc-1-phosphotransferase A2B2 subcomplex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Li, H, Li, H. | | Deposit date: | 2021-08-30 | | Release date: | 2022-03-30 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structure of the human GlcNAc-1-phosphotransferase alpha beta subunits reveals regulatory mechanism for lysosomal enzyme glycan phosphorylation.
Nat.Struct.Mol.Biol., 29, 2022
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1MSS
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7S06
 | | Cryo-EM structure of human GlcNAc-1-phosphotransferase A2B2 subcomplex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetylglucosamine-1-phosphotransferase subunits alpha/beta | | Authors: | Li, H, Li, H. | | Deposit date: | 2021-08-30 | | Release date: | 2022-03-30 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of the human GlcNAc-1-phosphotransferase alpha beta subunits reveals regulatory mechanism for lysosomal enzyme glycan phosphorylation.
Nat.Struct.Mol.Biol., 29, 2022
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9ENW
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7Q24
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7Q26
 | | Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013 | | Descriptor: | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Cozier, G.E, Acharya, K.R. | | Deposit date: | 2021-10-23 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition.
J.Med.Chem., 65, 2022
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7Q25
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6HSB
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8BH5
 | | SARS-CoV-2 BA.2.12.1 RBD in complex with Beta-27 Fab and C1 nanobody | | Descriptor: | Beta-27 heavy chain, Beta-27 light chain, GLYCEROL, ... | | Authors: | Huo, J, Zhou, D, Ren, J, Stuart, D.I. | | Deposit date: | 2022-10-29 | | Release date: | 2022-11-23 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Humoral responses against SARS-CoV-2 Omicron BA.2.11, BA.2.12.1 and BA.2.13 from vaccine and BA.1 serum.
Cell Discov, 8, 2022
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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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9ARN
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9ARP
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8CRC
 | | Structure of human Plk1 PBD in complex with Allopole-A | | Descriptor: | 7-chloro-4-(cyclopropylmethyl)-1-thioxo-2,4-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one, GLYCEROL, Serine/threonine-protein kinase PLK1 | | Authors: | Kirsch, K, Park, J.E, Lee, K.S. | | Deposit date: | 2023-03-08 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Specific inhibition of an anticancer target, polo-like kinase 1, by allosterically dismantling its mechanism of substrate recognition.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5F8Z
 | | The crystal structure of human Plasma Kallikrein in complex with its peptide inhibitor pkalin-1 | | Descriptor: | CYS-PRO-ALA-ARG-PHE-M70-ALA-LEU-PHE-CYS, Plasma kallikrein LIGHT CHAIN, SULFATE ION, ... | | Authors: | Xu, M, Jiang, L, Xu, P, Luo, Z, Andreasen, P, Huang, M. | | Deposit date: | 2015-12-09 | | Release date: | 2016-12-14 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The crystal structure of human Plasma Kallikrein in complex with its peptide inhibitor pkalin-1
To Be Published
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6R8W
 | | Human Cyclophilin D in complex with 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide, HEXAETHYLENE GLYCOL, ... | | Authors: | Graedler, U. | | Deposit date: | 2019-04-02 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of novel Cyclophilin D inhibitors starting from three dimensional fragments with millimolar potencies.
Bioorg.Med.Chem.Lett., 29, 2019
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7R8U
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6ORP
 | | Modified BG505 SOSIP-based immunogen RC1 in complex with the elicited V3-glycan patch antibody Ab897NHP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ab897NHP 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: | 2024-10-23 | | 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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1N4F
 | | Para-Arsanilate Derivative of Hen Egg-White Lysozyme | | Descriptor: | 1,2-ETHANEDIOL, 4-AMINOPHENYLARSONIC ACID, Lysozyme C, ... | | Authors: | Retailleau, P, Prange, T. | | Deposit date: | 2002-10-31 | | Release date: | 2003-05-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Phasing power at the K absorption edge of organic arsenic.
Acta Crystallogr.,Sect.D, 59, 2003
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5N7F
 | | MAGI-1 complexed with a pRSK1 peptide | | Descriptor: | CALCIUM ION, GLYCEROL, Membrane-associated guanylate kinase, ... | | Authors: | Gogl, G, Nyitray, L. | | Deposit date: | 2017-02-20 | | Release date: | 2017-11-08 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Dynamic control of RSK complexes by phosphoswitch-based regulation.
FEBS J., 285, 2018
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7CHV
 | | Metallo-Beta-Lactamase VIM-2 in complex with 1-benzyl-1H-imidazole-2-carboxylic acid | | Descriptor: | 1-(phenylmethyl)imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, FORMIC ACID, ... | | Authors: | Yan, Y.-H, Li, G.-B. | | Deposit date: | 2020-07-06 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-beta-lactamases and indoleamine/tryptophan 2,3-dioxygenases.
Acta Pharm Sin B, 11, 2021
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7CJP
 | | Crystal structure of metal-free state of glucose isomerase | | Descriptor: | 1,2-ETHANEDIOL, Xylose isomerase | | Authors: | Nam, K.H. | | Deposit date: | 2020-07-12 | | Release date: | 2021-07-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of the metal-free state of glucose isomerase reveals its minimal open configuration for metal binding.
Biochem.Biophys.Res.Commun., 547, 2021
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