9H8T
 
 | | Cryo-EM structure of the atovaquone-inhibited Complex III from the Chlorocebus sabaeus respirasome | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-[4-(4-CHLOROPHENYL)CYCLOHEXYLIDENE]-3,4-DIHYDROXY-1(2H)-NAPHTHALENONE, ... | | Authors: | Maclean, A, Muhleip, A. | | Deposit date: | 2024-10-29 | | Release date: | 2025-07-02 | | Last modified: | 2025-08-27 | | Method: | ELECTRON MICROSCOPY (2.67 Å) | | Cite: | Structure, assembly and inhibition of the Toxoplasma gondii respiratory chain supercomplex.
Nat.Struct.Mol.Biol., 32, 2025
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9IKD
 | | The apo structure of the MazF-mt3 toxin | | Descriptor: | Endoribonuclease MazF6 | | Authors: | Xie, W, Jiang, P. | | Deposit date: | 2024-06-27 | | Release date: | 2025-06-11 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Long Dynamic beta 1-beta 2 Loops in M. tb MazF Toxins Affect the Interaction Modes and Strengths of the Toxin-Antitoxin Pairs.
Int J Mol Sci, 25, 2024
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8XV3
 | | Crystal structure of the catalytic domain of human PDE10A complexed with (2-((4-(5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenoxy)methyl)quinolin-4-yl)(2,6-diazaspiro[3.3]heptan-2-yl)methanone | | Descriptor: | 2,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-yl]methanone, MAGNESIUM ION, ZINC ION, ... | | Authors: | Zhang, F.C, Huang, Y.Y, Luo, H.B, Guo, L. | | Deposit date: | 2024-01-14 | | Release date: | 2025-01-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-based design and optimization of 3-trifluoromethyl-substituted pyrazoles as selective phosphodiesterase 10A inhibitors with improved metabolic stability to attenuate isoprenaline-induced cardiac hypertrophy
To Be Published
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7W2S
 | | Crystal structure of TxGH116 E730A mutant from Thermoanaerobacterium xylanolyticum with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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7W2W
 | | Crystal structure of TxGH116 R786K mutant from Thermoanaerobacterium xylanolyticum with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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8XOQ
 | | Human Calcium and Integrin Binding Protein 2 (CIB2) Fusion to TMC1 CBD-1 domain at 2.4 Angstroms resolution | | Descriptor: | MAGNESIUM ION, Transmembrane channel-like protein 1,Calcium and integrin-binding family member 2 | | Authors: | Li, Y.H, Chen, J.S, Zhang, X, Wang, C. | | Deposit date: | 2024-01-02 | | Release date: | 2025-01-15 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Structural insights into calcium-dependent CIB2-TMC1 interaction in hair cell mechanotransduction.
Commun Biol, 8, 2025
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7W2V
 | | Crystal structure of TxGH116 R786A mutant from Thermoanaerobacterium xylanolyticum with glucose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | | Deposit date: | 2021-11-24 | | Release date: | 2022-04-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116.
Catalysts, 12, 2022
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6D1F
 | | Crystal structure of NDM-1 complexed with compound 8 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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6D1L
 | | Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects | | Descriptor: | 4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Micheli, L, Ghelardini, C, Supuran, C.T. | | Deposit date: | 2018-04-12 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects.
Eur J Med Chem, 154, 2018
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9I6J
 | | Hen egg-white lysozyme structure embedded in LCP medium at 95% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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9I6K
 | | Hen egg-white lysozyme structure at 85% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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6D1E
 | | Crystal structure of NDM-1 complexed with compound 7 | | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2018-04-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases.
J.Med.Chem., 62, 2019
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9I6L
 | | Hen egg-white lysozyme structure at 75% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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9I6M
 | | Hen egg-white lysozyme structure at 65% relative humidity | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Bean, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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9I6N
 | | Hen egg-white lysozyme structure collected at EuXFEL SPB/SFX with HVE injection method | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Zabelskii, D, Round, E, Han, H, von Stetten, D, Melo, D, de Wijn, R, Bean, R, Round, A. | | Deposit date: | 2025-01-30 | | Release date: | 2025-07-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Viscoelastic characterization of the lipid cubic phase provides insights into high-viscosity extrusion injection for XFEL experiments.
To Be Published
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3VF3
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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2FBD
 | | The crystallographic structure of the digestive lysozyme 1 from Musca domestica at 1.90 Ang. | | Descriptor: | DI(HYDROXYETHYL)ETHER, Lysozyme 1, SULFATE ION | | Authors: | Cancado, F.C, Marana, S.R, Barbosa, J.A.R.G. | | Deposit date: | 2005-12-09 | | Release date: | 2006-12-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallization, data collection and phasing of two digestive lysozymes from Musca domestica.
Acta Crystallogr.,Sect.F, 62, 2006
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2PUM
 | | Crystal structure of bovine lactoperoxidase complex with catechol and iodide at 2.7 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CATECHOL, ... | | Authors: | Singh, A.K, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | | Deposit date: | 2007-05-09 | | Release date: | 2007-05-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of bovine lactoperoxidase complex with catechol and iodide at 2.7 A resolution
To be Published
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6UWU
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0516 | | Descriptor: | 1,2-ETHANEDIOL, 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one, Bromodomain-containing protein 4 | | Authors: | Leonard, P.G, Joseph, S. | | Deposit date: | 2019-11-05 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Orally Bioavailable Chromone Derivatives as Potent and Selective BRD4 Inhibitors: Scaffold Hopping, Optimization, and Pharmacological Evaluation.
J.Med.Chem., 63, 2020
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6CPE
 | | Structure of apo, dephosphorylated Aurora A (122-403) in an active conformation | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Aurora kinase A | | Authors: | Otten, R, Kutter, S, Buosi, V, Padua, R.A.P, Kern, D. | | Deposit date: | 2018-03-13 | | Release date: | 2018-06-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Dynamics of human protein kinase Aurora A linked to drug selectivity.
Elife, 7, 2018
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7VIQ
 | | Crystal structure of Au(50EQ)-apo-R168H/L169C-rHLFr | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, Ferritin light chain, ... | | Authors: | Lu, C, Peng, X, Maity, B, Ito, N, Abe, S, Ueno, T, Lu, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-06-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design of a gold clustering site in an engineered apo-ferritin cage.
Commun Chem, 5, 2022
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4UHM
 | | Characterization of a Novel Transaminase from Pseudomonas sp. Strain AAC | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, ETHANOL, ... | | Authors: | Wilding, M, Peat, T.S, Newman, J, Scott, C. | | Deposit date: | 2015-03-25 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | A Beta-Alanine Catabolism Pathway Containing a Highly Promiscuous Omega-Transaminase in the 12-Aminododecanate-Degrading Pseudomonas Sp. Strain Aac.
Appl.Environ.Microbiol., 82, 2016
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8CYB
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6V79
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2376 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide, Hdac6 protein, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-12-08 | | Release date: | 2020-12-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.03951526 Å) | | Cite: | Harnessing the Role of HDAC6 in Idiopathic Pulmonary Fibrosis: Design, Synthesis, Structural Analysis, and Biological Evaluation of Potent Inhibitors.
J.Med.Chem., 64, 2021
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4L53
 | | Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, ... | | Authors: | Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M. | | Deposit date: | 2013-06-10 | | Release date: | 2013-07-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics.
Bioorg.Med.Chem.Lett., 23, 2013
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