6NEM
 
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7MOH
 | | Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with 5-diphosphoinositol 1,3,4,6-tetrakisphosphate (5PP-InsP4) and phosphate in conformation B (Pi(B)) | | Descriptor: | (1r,2R,3S,4r,5R,6S)-4-hydroxy-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, PHOSPHATE ION, Tyrosine-protein phosphatase DSP1 | | Authors: | Wang, H, Shears, S.B. | | Deposit date: | 2021-05-01 | | Release date: | 2022-03-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A structural expose of noncanonical molecular reactivity within the protein tyrosine phosphatase WPD loop.
Nat Commun, 13, 2022
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6NEJ
 | | scoulerine 9-O-methyltransferase from Thalictrum flavum complexed (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol and with S-ADENOSYL-L-HOMOCYSTEINE | | Descriptor: | (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol, (S)-scoulerine 9-O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Valentic, T.R, Smolke, C.D, Payne, J.T. | | Deposit date: | 2018-12-17 | | Release date: | 2019-12-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and functional characterization of the scoulerine 9-O methyltransferase from Thalictrum flavum.
To Be Published
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6PSB
 | | Crystal structure of BRD4 bromodomain 1 with N-methylpyrrolidin-2-one (NMP) derivative 18 (5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one) | | Descriptor: | 5-{[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-1-one, Bromodomain-containing protein 4 | | Authors: | Ilyichova, O.V, Scanlon, M.J. | | Deposit date: | 2019-07-12 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Synthesis and elaboration of N-methylpyrrolidone as an acetamide fragment substitute in bromodomain inhibition.
Bioorg.Med.Chem., 27, 2019
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8QZJ
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8QZH
 | | Crystal structure of apo-PptT from Mycobacterium tuberculosis | | Descriptor: | 4'-phosphopantetheinyl transferase PptT, ACETATE ION, MAGNESIUM ION | | Authors: | Gavalda, S, Carivenc, C, Mourey, L, Pedelacq, J.D. | | Deposit date: | 2023-10-27 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Catalytic Cycle of Type II 4'-Phosphopantetheinyl Transferases
Acs Catalysis, 14, 2024
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5EIY
 | | Bacterial cellulose synthase bound to a substrate analogue | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), DIUNDECYL PHOSPHATIDYL CHOLINE, LAURYL DIMETHYLAMINE-N-OXIDE, ... | | Authors: | McNamara, J.T, Zimmer, J. | | Deposit date: | 2015-10-30 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Observing cellulose biosynthesis and membrane translocation in crystallo.
Nature, 531, 2016
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6ZOR
 | | Oestrogen receptor ligand binding domain in complex with compound 28 | | Descriptor: | 6-[(6~{S},8~{R})-8-methyl-7-[2,2,2-tris(fluoranyl)ethyl]-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-(1-propylazetidin-3-yl)pyridin-3-amine, Estrogen receptor | | Authors: | Breed, J. | | Deposit date: | 2020-07-07 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020
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6ZQ3
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6JJI
 | | Crystal structure of a two-quartet RNA parallel G-quadruplex complexed with the porphyrin TMPyP4 (1:1) | | Descriptor: | (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin, POTASSIUM ION, RNA (5'-R(*GP*GP*CP*UP*CP*GP*GP*CP*GP*GP*CP*GP*GP*A)-3') | | Authors: | Zhang, Y.S, Parkinson, G.N, Wei, D.G. | | Deposit date: | 2019-02-25 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths.
Nucleic Acids Res., 48, 2020
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7QDA
 | | Crystal structure of CalpL | | Descriptor: | CalpL, SULFATE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Schneberger, N, Hagelueken, G. | | Deposit date: | 2021-11-26 | | Release date: | 2022-11-16 | | Last modified: | 2023-02-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Antiviral signalling by a cyclic nucleotide activated CRISPR protease.
Nature, 614, 2023
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3JWY
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLIC ACID, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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7NZW
 | | Crystal structure of chimeric carbonic anhydrase VA with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide | | Descriptor: | 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-03-24 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of chimeric carbonic anhydrase VA
To Be Published
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7NZS
 | | Crystal structure of chimeric carbonic anhydrase VA with 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide | | Descriptor: | 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-03-24 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of chimeric carbonic anhydrase VA
To Be Published
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7NZX
 | | Crystal structure of chimeric carbonic anhydrase VA with 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2021-03-24 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal structure of chimeric carbonic anhydrase VA
To Be Published
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3KFT
 | | Crystal structure of Pentaerythritol Tetranitrate Reductase complex with 1,4,5,6-tetrahydro NADH | | Descriptor: | FLAVIN MONONUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pentaerythritol tetranitrate reductase | | Authors: | Pudney, C.R, Levy, C.W, Leys, D, Scrutton, N.S. | | Deposit date: | 2009-10-28 | | Release date: | 2010-02-02 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Evidence to support the hypothesis that promoting vibrations enhance the rate of an enzyme catalyzed H-tunneling reaction.
J.Am.Chem.Soc., 131, 2009
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5EJZ
 | | Bacterial Cellulose Synthase Product-Bound State | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-deoxy-2-fluoro-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), ... | | Authors: | Morgan, J.L.W, Zimmer, J. | | Deposit date: | 2015-11-02 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Observing cellulose biosynthesis and membrane translocation in crystallo.
Nature, 531, 2016
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5XQL
 | | Crystal structure of a Pseudomonas aeruginosa transcriptional regulator | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Multidrug-efflux transporter 1 regulator | | Authors: | Raju, H, Sharma, R. | | Deposit date: | 2017-06-07 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.494 Å) | | Cite: | Crystal structure of BrlR with c-di-GMP
Biochem. Biophys. Res. Commun., 490, 2017
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3JWS
 | | Structure of neuronal nitric oxide synthase R349A mutant heme domain complexed with N1-[(3' S,4'S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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8UN4
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3JWZ
 | | Structure of endothelial nitric oxide synthase heme domain complexed with N1-[(3' S,4' R)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLIC ACID, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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5G57
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001 | | Descriptor: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-05-22 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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6FTU
 | | Structure of a Quadruplex forming sequence from D. discoideum | | Descriptor: | DNA (26-MER), POTASSIUM ION | | Authors: | Guedin, A, Linda, L, Armane, S, Lacroix, L, Mergny, J.L, Thore, S, Yatsunyk, L.A. | | Deposit date: | 2018-02-23 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Quadruplexes in 'Dicty': crystal structure of a four-quartet G-quadruplex formed by G-rich motif found in the Dictyostelium discoideum genome.
Nucleic Acids Res., 46, 2018
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6TFD
 | | Crystal structure of nitrite and NO bound three-domain copper-containing nitrite reductase from Hyphomicrobium denitrificans strain 1NES1 | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE, ... | | Authors: | Sasaki, D, Watanabe, T.F, Eady, R.R, Garratt, R.C, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2019-11-13 | | Release date: | 2020-06-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structures of substrate- and product-bound forms of a multi-domain copper nitrite reductase shed light on the role of domain tethering in protein complexes.
Iucrj, 7, 2020
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6JJH
 | | Crystal structure of a two-quartet RNA parallel G-quadruplex complexed with the porphyrin TMPyP4 | | Descriptor: | (1Z,4Z,9Z,15Z)-5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin, POTASSIUM ION, RNA (5'-R(*GP*GP*CP*UP*CP*GP*GP*CP*GP*GP*CP*GP*GP*A)-3') | | Authors: | Zhang, Y.S, EI Omari, K, Duman, R, Wagner, A, Parkinson, G.N, Wei, D.G. | | Deposit date: | 2019-02-25 | | Release date: | 2020-02-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths.
Nucleic Acids Res., 48, 2020
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