3L4E
 
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7QWI
 | | Vanadate complex of the vanadium-dependent bromoperoxidase from Corallina pilulifera | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CALCIUM ION, ... | | Authors: | Isupov, M.N, Mitchell, D, Littelchild, J.A, Garcia-Rodriguez, E. | | Deposit date: | 2022-01-25 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | R396W mutant of the vanadium-dependent bromoperoxidase from Corallina pilulifera
To Be Published
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8F5W
 | | Dihydropyrimidine Dehydrogenase (DPD) C671S Mutant Soaked with Dihydrothymine and NADPH Quasi-Anaerobically | | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, Dihydropyrimidine dehydrogenase [NADP(+)], FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Kaley, N, Smith, M, Forouzesh, D, Liu, D, Moran, G. | | Deposit date: | 2022-11-15 | | Release date: | 2023-02-01 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Mammalian dihydropyrimidine dehydrogenase: Added mechanistic details from transient-state analysis of charge transfer complexes.
Arch.Biochem.Biophys., 736, 2023
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8RC9
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Co-crystallized with Formate and Exposed to air for 2 h | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, Formate dehydrogenase, ... | | Authors: | Vilela-Alves, G, Manuel, R.R, Pereira, I.C, Romao, M.J, Mota, C. | | Deposit date: | 2023-12-06 | | Release date: | 2024-07-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Substrate-dependent oxidative inactivation of a W-dependent formate dehydrogenase involving selenocysteine displacement.
Chem Sci, 15, 2024
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8SVR
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-326 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVQ
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-312 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8SVO
 | | Crystal structure of pregnane X receptor ligand binding domain in complex with SJPYT-310 | | Descriptor: | (1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, Pregnane X receptor ligand binding domain fused to SRC-1 coactivator peptide | | Authors: | Garcia-Maldonado, E, Huber, A.D, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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9G0U
 | | Human LTC4 synthase in complex with AZD9898 | | Descriptor: | (1~{S},2~{S})-2-[5-[[5-chloranyl-2,4-bis(fluoranyl)phenyl]-(2-fluoranyl-2-methyl-propyl)amino]-3-methoxy-pyrazin-2-yl]carbonylcyclopropane-1-carboxylic acid, DODECYL-BETA-D-MALTOSIDE, Leukotriene C4 synthase, ... | | Authors: | Srinivas, H. | | Deposit date: | 2024-07-08 | | Release date: | 2025-02-26 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of GJG057, a Potent and Highly Selective Inhibitor of Leukotriene C4 Synthase.
J.Med.Chem., 68, 2025
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8WTR
 | | HUMAN SQUALENE SYNTHASE IN COMPLEX WITH (1S,3R)-3-[2-Chloro-5-(2,2-dimethyl-propyl)-13-(2-methoxy-phenyl)-6,8-dioxo-5,6,7,8,10,11-hexahydro-13H-12-oxa-5,9-diaza-benzocycloundecen-9-yl]-cyclohexanecarboxylic acid | | Descriptor: | (1~{S},3~{R})-3-[(10~{S})-13-chloranyl-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-bis(oxidanylidene)-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]cyclohexane-1-carboxylic acid, PHOSPHATE ION, Squalene synthase | | Authors: | Suzuki, M, Haginoya, N, Suzuki, M, Ishigai, Y, Terayama, K, Kanda, A, Sugita, K. | | Deposit date: | 2023-10-19 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Novel 11-Membered Templates as Squalene Synthase Inhibitors.
J.Med.Chem., 67, 2024
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7U9N
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5KK9
 | | Connexin 32 G12R N-Terminal Mutant, | | Descriptor: | Gap junction beta-1 protein | | Authors: | Dowd, T.L, Barigello, T.A. | | Deposit date: | 2016-06-21 | | Release date: | 2016-09-28 | | Last modified: | 2024-10-30 | | Method: | SOLUTION NMR | | Cite: | Structural studies of N-terminal mutants of Connexin 26 and Connexin 32 using (1)H NMR spectroscopy.
Arch.Biochem.Biophys., 608, 2016
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6GX8
 | | Alpha-galactosidase from Thermotoga maritima in complex with hydrolysed cyclohexene-based carbasugar mimic of galactose | | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol, Alpha-galactosidase, GLYCEROL, ... | | Authors: | Gloster, T.M, Oehler, V. | | Deposit date: | 2018-06-26 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level.
Nat Commun, 9, 2018
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6Z45
 | | CDK9-Cyclin-T1 complex bound by compound 24 | | Descriptor: | (1~{S},3~{R})-3-acetamido-~{N}-[5-chloranyl-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Cyclin-T1, ... | | Authors: | Ferguson, A, Collie, G.W. | | Deposit date: | 2020-05-22 | | Release date: | 2020-12-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.37 Å) | | Cite: | Discovery of AZD4573, a Potent and Selective Inhibitor of CDK9 That Enables Short Duration of Target Engagement for the Treatment of Hematological Malignancies.
J.Med.Chem., 63, 2020
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6QI4
 | | NCS-1 bound to a ligand | | Descriptor: | 2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide, ACETATE ION, CALCIUM ION, ... | | Authors: | Sanchez-Barrena, M.J, Blanco-Gabella, P. | | Deposit date: | 2019-01-17 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Insights into real-time chemical processes in a calcium sensor protein-directed dynamic library.
Nat Commun, 10, 2019
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9D8S
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9CGL
 | | Pikromycin Thioesterase Doubly Protected DAP | | Descriptor: | 2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate, Narbonolide/10-deoxymethynolide synthase PikA4, module 6 | | Authors: | McCullough, T.M, Smith, J.L. | | Deposit date: | 2024-06-29 | | Release date: | 2024-09-18 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Substrate Trapping in Polyketide Synthase Thioesterase Domains: Structural Basis for Macrolactone Formation.
Acs Catalysis, 14, 2024
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5N2C
 | | Crystal structure of the peptidoglycan-associated lipoprotein from Burkholderia cenocepacia | | Descriptor: | 1,2-ETHANEDIOL, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, ACETATE ION, ... | | Authors: | Matterazzo, E, Bolognesi, M, Gourlay, L.J. | | Deposit date: | 2017-02-07 | | Release date: | 2017-07-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Designing Probes for Immunodiagnostics: Structural Insights into an Epitope Targeting Burkholderia Infections.
ACS Infect Dis, 3, 2017
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6QO8
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6HKQ
 | | Human GPX4 in complex with covalent Inhibitor ML162 (S enantiomer) | | Descriptor: | (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Hillig, R.C, Moosmayer, D, Hilpmann, A, Hoffmann, L, Schnirch, L, Eaton, J.K, Badock, V, Gradl, S. | | Deposit date: | 2018-09-07 | | Release date: | 2020-04-01 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structures of the selenoprotein glutathione peroxidase 4 in its apo form and in complex with the covalently bound inhibitor ML162.
Acta Crystallogr D Struct Biol, 77, 2021
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6QO9
 | | Crystal structure of ribonucleotide reductase NrdF from Bacillus anthracis soaked with manganese ions | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MANGANESE (II) ION, Ribonucleoside-diphosphate reductase subunit beta, ... | | Authors: | Grave, K, Hogbom, M. | | Deposit date: | 2019-02-12 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Redox-induced structural changes in the di-iron and di-manganese forms of Bacillus anthracis ribonucleotide reductase subunit NrdF suggest a mechanism for gating of radical access.
J.Biol.Inorg.Chem., 24, 2019
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8Z06
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6XLR
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6HSF
 | | Crystal structure of Schistosoma mansoni HDAC8 mutant H292M complexed with PCI-34051 | | Descriptor: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
J. Med. Chem., 61, 2018
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8YVS
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6HV6
 | | Crystal structure of PatoxP, a cysteine protease-like domain of Photorhabdus asymbiotica toxin PaTox | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Toxin PAU_02230 | | Authors: | Bogdanovic, X, Wirth, C, Hunte, C. | | Deposit date: | 2018-10-10 | | Release date: | 2018-12-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | A cysteine protease-like domain enhances the cytotoxic effects of thePhotorhabdus asymbioticatoxin PaTox.
J. Biol. Chem., 294, 2019
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