6ZRN
| Crystal structure of the RLIP76 Ral binding domain mutant (E427S/L429M/Q433L/K440R) in complex with RalB-GMPPNP | Descriptor: | GLYCEROL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Hurd, C, Brear, P, Revell, J, Ross, S, Mott, H, Owen, D. | Deposit date: | 2020-07-13 | Release date: | 2020-11-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.482 Å) | Cite: | Affinity maturation of the RLIP76 Ral binding domain to inform the design of stapled peptides targeting the Ral GTPases. J.Biol.Chem., 296, 2020
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6YJF
| Plasmoodium vivax phosphoglycerate kinase bound to nitrofuran inhibitor from PEGSmear at pH 6.5 | Descriptor: | (2~{S})-2-(5-nitrofuran-2-yl)-2,3,5,6,7,8-hexahydro-1~{H}-[1]benzothiolo[2,3-d]pyrimidin-4-one, GLYCEROL, Phosphoglycerate kinase | Authors: | Hyvonen, M, Brear, P, Blaszczyk, B.K. | Deposit date: | 2020-04-03 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Phosphoglycerate Kinase as a potential target for antimalarial therapy to be published
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7QEA
| Crystal structure of fluorescein-di-Beta-D-glucuronide bound to a mutant of SN243 (D415A) | Descriptor: | (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid, ACETATE ION, SN243, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-01 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QG4
| Apo crystal structure of a mutant of SN243 (D415N) | Descriptor: | SN243, SULFATE ION, ZINC ION | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-07 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QEF
| Crystal structure of para-nitrophenyl-Beta-D-glucuronide bound to a mutant of SN243 (D415A) | Descriptor: | 4-nitrophenyl beta-D-glucopyranosiduronic acid, ACETATE ION, SN243, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-02 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QE1
| Crystal structure of apo SN243 | Descriptor: | SN243, ZINC ION | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-01 | Release date: | 2022-10-12 | Last modified: | 2023-03-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QE2
| Crystal structure of D-glucuronic acid bound to SN243 | Descriptor: | ACETATE ION, SN243, SULFATE ION, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-01 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QEE
| SN243 mutant D415N bound to para-nitrophenyl-Beta-D-glucuronide | Descriptor: | 4-nitrophenyl beta-D-glucopyranosiduronic acid, SN243, SULFATE ION, ... | Authors: | Neun, S, Brear, P, Campbell, E, Omari, K, Wagner, O, Hyvonen, M, Hollfelder, F. | Deposit date: | 2021-12-02 | Release date: | 2022-11-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.374 Å) | Cite: | Functional metagenomic screening identifies an unexpected beta-glucuronidase. Nat.Chem.Biol., 18, 2022
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7QUX
| Crystal structure of P7C8 bound to CK2alpha | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMIC ACID, Casein kinase II subunit alpha, ... | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2022-01-19 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface. Chem.Commun.(Camb.), 58, 2022
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7QXV
| Crystal Structure of Haem-Binding Protein HemS Mutant F104A F199A, from Yersinia enterocolitica | Descriptor: | DI(HYDROXYETHYL)ETHER, Hemin transport protein | Authors: | Barker, P.D, Keith, A, Brear, P, Wales, D. | Deposit date: | 2022-01-27 | Release date: | 2023-02-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Crystal Structure of Haem-Binding Protein HemS Mutant F104A F199A, from Yersinia enterocolitica To Be Published
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5SCK
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 42 | Descriptor: | 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.717 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCI
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 105 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.155 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SDT
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 15 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2022-01-20 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.944 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCF
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 99 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.185 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCG
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 101 | Descriptor: | (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCJ
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 106 | Descriptor: | (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.354 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCB
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 28 | Descriptor: | (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SC9
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 29 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.685 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCL
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 1 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, ALIZARIN RED, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.134 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCC
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 57 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.885 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCD
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 58 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.041 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCE
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 55 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.147 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCH
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 100 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.089 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SC8
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 17 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid, MAGNESIUM ION, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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5SCA
| Structure of liver pyruvate kinase in complex with anthraquinone derivative 36 | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid, ... | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | Deposit date: | 2021-12-01 | Release date: | 2022-03-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.918 Å) | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase. Eur.J.Med.Chem., 234, 2022
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