6DAZ
 
 | | X-ray crystal structure of VioC bound to Fe(II), 3S-hydroxy-L-homoarginine, and succinate | | Descriptor: | (3S)-N~6~-carbamimidoyl-3-hydroxy-L-lysine, Alpha-ketoglutarate-dependent L-arginine hydroxylase, FE (II) ION, ... | | Authors: | Dunham, N.P, Mitchell, A.J, Boal, A.K. | | Deposit date: | 2018-05-02 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Two Distinct Mechanisms for C-C Desaturation by Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenases: Importance of alpha-Heteroatom Assistance.
J. Am. Chem. Soc., 140, 2018
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6DHI
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6DGL
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6DAX
 | | X-ray crystal structure of VioC bound to Fe(II), L-homoarginine, and 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, Alpha-ketoglutarate-dependent L-arginine hydroxylase, FE (II) ION, ... | | Authors: | Dunham, N.P, Mitchell, A.J, Boal, A.K. | | Deposit date: | 2018-05-02 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Two Distinct Mechanisms for C-C Desaturation by Iron(II)- and 2-(Oxo)glutarate-Dependent Oxygenases: Importance of alpha-Heteroatom Assistance.
J. Am. Chem. Soc., 140, 2018
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6DGR
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6ETB
 | | Aerobic S262Y mutation of E. coli FLRD core | | Descriptor: | Anaerobic nitric oxide reductase flavorubredoxin, FE (III) ION, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Borges, P.T, Romao, C.V, Carrondo, M.A, Teixeira, M, Frazao, C. | | Deposit date: | 2017-10-26 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | A tyrosine mutation in E. coli flavodiiron protein increases radiation sensitivity in the crystal structure
To Be Published
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6EZF
 | | PDE2 in complex with molecule 5 | | Descriptor: | 6-[(2,4-dichlorophenyl)methyl]pyridazine-3-thiol, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Tresadern, G, Perez-Benito, L, Keraenen, H, van Vlijmen, H. | | Deposit date: | 2017-11-15 | | Release date: | 2018-04-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation.
Sci Rep, 8, 2018
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6DGQ
 | | Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with CAY10506 | | Descriptor: | N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide, Peroxisome proliferator-activated receptor gamma | | Authors: | Shang, J, Kojetin, D.J. | | Deposit date: | 2018-05-17 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Quantitative structural assessment of graded receptor agonism.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6DGO
 | | Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with Troglitazone | | Descriptor: | (5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione, Peroxisome proliferator-activated receptor gamma | | Authors: | Shang, J, Kojetin, D.J. | | Deposit date: | 2018-05-17 | | Release date: | 2019-05-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Quantitative structural assessment of graded receptor agonism.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6DHL
 | | Bovine glutamate dehydrogenase complexed with epicatechin-3-gallate (ECG) | | Descriptor: | (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, Glutamate dehydrogenase 1, mitochondrial | | Authors: | Smith, T.J. | | Deposit date: | 2018-05-20 | | Release date: | 2018-07-25 | | Method: | X-RAY DIFFRACTION (3.624 Å) | | Cite: | Green tea polyphenols control dysregulated glutamate dehydrogenase in transgenic mice by hijacking the ADP activation site.
J. Biol. Chem., 286, 2011
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6FYK
 | | X-Ray structure of CLK2-KD(136-496)/Indazole1 at 2.39A | | Descriptor: | (2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine, Dual specificity protein kinase CLK2 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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6FSM
 | | Crystal structure of TCE-treated Thermolysin | | Descriptor: | CALCIUM ION, GLYCEROL, LYSINE, ... | | Authors: | Pichlo, C, Baumann, U. | | Deposit date: | 2018-02-19 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Improved protein-crystal identification by using 2,2,2-trichloroethanol as a fluorescence enhancer.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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6FYL
 | | X-ray structure of CLK2-KD(136-496)/CX-4945 at 1.95A | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK2 | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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6G01
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6FYV
 | | X-RAY STRUCTURE OF CLK4-KD(146-480)/CX-4945 AT 2.46A | | Descriptor: | 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK4, SULFATE ION | | Authors: | Kallen, J. | | Deposit date: | 2018-03-12 | | Release date: | 2018-07-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
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6FNX
 | | FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1 | | Descriptor: | 1,2-ETHANEDIOL, 7-ethyl-3-(phenylmethyl)purine-2,6-dione, Bromodomain-containing protein 4 | | Authors: | Raux, B, Betzi, S. | | Deposit date: | 2018-02-05 | | Release date: | 2018-06-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Integrated Strategy for Lead Optimization Based on Fragment Growing: The Diversity-Oriented-Target-Focused-Synthesis Approach.
J. Med. Chem., 61, 2018
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5TMF
 | | Re-refinement of thermus thermophilus RNA polymerase | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Wang, J. | | Deposit date: | 2016-10-12 | | Release date: | 2016-11-23 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | On the validation of crystallographic symmetry and the quality of structures.
Protein Sci., 24, 2015
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7NXZ
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1P7G
 | | Crystal structure of superoxide dismutase from Pyrobaculum aerophilum | | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, Superoxide dismutase | | Authors: | Lee, S, Sawaya, M.R, Eisenberg, D. | | Deposit date: | 2003-05-01 | | Release date: | 2003-12-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of superoxide dismutase from Pyrobaculum aerophilum presents a challenging case in molecular replacement with multiple molecules, pseudo-symmetry and twinning.
Acta Crystallogr.,Sect.D, 59, 2003
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6TPI
 | | EnvC bound to the FtsX periplasmic domain | | Descriptor: | Cell division protein FtsX, Murein hydrolase activator EnvC | | Authors: | Crow, A. | | Deposit date: | 2019-12-13 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Insights into bacterial cell division from a structure of EnvC bound to the FtsX periplasmic domain.
Proc.Natl.Acad.Sci.USA, 117, 2020
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3IMX
 | | Crystal Structure of human glucokinase in complex with a synthetic activator | | Descriptor: | (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide, Glucokinase, SODIUM ION, ... | | Authors: | Stams, T, Vash, B. | | Deposit date: | 2009-08-11 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Investigation of functionally liver selective glucokinase activators for the treatment of type 2 diabetes.
J.Med.Chem., 52, 2009
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3IT3
 | | Crystal Structure Francisella tularensis histidine acid phosphatase D261A mutant complexed with substrate 3'-AMP | | Descriptor: | Acid phosphatase, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate | | Authors: | Singh, H, Felts, R.L, Reilly, T.J, Tanner, J.J. | | Deposit date: | 2009-08-27 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structures of the histidine acid phosphatase from Francisella tularensis provide insight into substrate recognition.
J.Mol.Biol., 394, 2009
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6TTI
 | | PKM2 in complex with Compound 6 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, DIMETHYL SULFOXIDE, Pyruvate kinase PKM, ... | | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-15 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Fragment-based drug discovery using cryo-EM.
Drug Discov Today, 25, 2020
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6TYM
 | | KEAP1 Kelch domain in complex with Compound 9 | | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-08-09 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.422 Å) | | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
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3IT0
 | | Crystal Structure Francisella tularensis histidine acid phosphatase complexed with phosphate | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, Acid phosphatase, PENTAETHYLENE GLYCOL, ... | | Authors: | Singh, H, Felts, R.L, Reilly, T.J, Tanner, J.J. | | Deposit date: | 2009-08-27 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.692 Å) | | Cite: | Crystal Structures of the histidine acid phosphatase from Francisella tularensis provide insight into substrate recognition.
J.Mol.Biol., 394, 2009
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