8HMS
 
 | | Crystal Structure of PKM2 mutant C474S | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, ... | | Authors: | Upadhyay, S, Kumar, A, Patel, A.K. | | Deposit date: | 2022-12-05 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and mechanistic insights into cancer patient-derived mutations in Pyruvate Kinase muscle isoform 2
To Be Published
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7PJ5
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8HMQ
 | | Crystal Structure of PKM2 mutant P403A | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, ... | | Authors: | Upadhyay, S, Kumar, A, Patel, A.K. | | Deposit date: | 2022-12-05 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and mechanistic insights into cancer patient-derived mutations in Pyruvate Kinase muscle isoform 2
To Be Published
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7PL5
 | | Crystal structure of choline-binding module (R1-R9) of LytB from Streptococcus pneumoniae | | Descriptor: | CHOLINE ION, Putative endo-beta-N-acetylglucosaminidase, TRIETHYLENE GLYCOL, ... | | Authors: | Molina, R, Martinez Caballero, S, Hermoso, J.A. | | Deposit date: | 2021-08-28 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Molecular basis of the final step of cell division in Streptococcus pneumoniae.
Cell Rep, 42, 2023
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6USA
 | | Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate- and GSK1-bound form | | Descriptor: | (3R,4R)-4-[4-(2-Chlorophenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol, 1,2-ETHANEDIOL, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, ... | | Authors: | Chang, C, Michalska, K, Maltseva, N.I, Jedrzejczak, R, McCarren, P, Nag, P.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-10-25 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.406 Å) | | Cite: | Allosteric inhibitors of Mycobacterium tuberculosis tryptophan synthase.
Protein Sci., 29, 2020
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8F17
 | | Structure of the STUB1 TPR domain in complex with H204, an all-D Helicon Polypeptide | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CHIP, N,N'-(1,4-phenylene)diacetamide, ... | | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | | Deposit date: | 2022-11-04 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display
Chemrxiv, 2023
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7NHF
 | | Crystal structure of Arabidopsis thaliana Pdx1K166R | | Descriptor: | PHOSPHATE ION, Pyridoxal 5'-phosphate synthase subunit PDX1.3 | | Authors: | Rodrigues, M.J, Zhang, Y, Bolton, R, Evans, G, Giri, N, Royant, A, Begley, T, Ealick, S.E, Tews, I. | | Deposit date: | 2021-02-10 | | Release date: | 2021-12-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Trapping and structural characterisation of a covalent intermediate in vitamin B 6 biosynthesis catalysed by the Pdx1 PLP synthase.
Rsc Chem Biol, 3, 2022
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8HMU
 | | Crystal Structure of PKM2 mutant R516C | | Descriptor: | 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, ... | | Authors: | Upadhyay, S, Kumar, A, Patel, A.K. | | Deposit date: | 2022-12-05 | | Release date: | 2023-01-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and mechanistic insights into cancer patient-derived mutations in Pyruvate Kinase muscle isoform 2
To Be Published
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7NHE
 | | Crystal structure of Arabidopsis thaliana Pdx1K166R-I333 complex | | Descriptor: | PHOSPHATE ION, Pyridoxal 5'-phosphate synthase subunit PDX1.3, [(~{E},4~{S})-4-azanyl-3-oxidanylidene-pent-1-enyl] dihydrogen phosphate | | Authors: | Rodrigues, M.J, Zhang, Y, Bolton, R, Evans, G, Giri, N, Royant, A, Begley, T, Ealick, S.E, Tews, I. | | Deposit date: | 2021-02-10 | | Release date: | 2021-12-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Trapping and structural characterisation of a covalent intermediate in vitamin B 6 biosynthesis catalysed by the Pdx1 PLP synthase.
Rsc Chem Biol, 3, 2022
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6UVZ
 | | Amidohydrolase 2 from Bifidobacterium longum subsp. infantis | | Descriptor: | Amidohydrolase 2, CITRIC ACID, NONAETHYLENE GLYCOL | | Authors: | Chang, C, Xu, X, Cui, H, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2019-11-04 | | Release date: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (2.898 Å) | | Cite: | Amidohydrolase 2 from Bifidobacterium longum subsp. infantis
To Be Published
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8SVU
 | | Crystal structure of the L428V mutant of pregnane X receptor ligand binding domain in apo form | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 1 group I member 2, Nuclear receptor coactivator 1 fusion protein,Nuclear receptor coactivator 1 | | 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: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR.
Nat Commun, 15, 2024
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8F15
 | | Structure of the STUB1 TPR domain in complex with H202, an all-D Helicon Polypeptide | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CHIP, N,N'-(1,4-phenylene)diacetamide, ... | | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | | Deposit date: | 2022-11-04 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display
Chemrxiv, 2023
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7ZB7
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Y54F at 1.63 A resolution | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL | | Authors: | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | Deposit date: | 2022-03-23 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
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6RIY
 | | Crystal structure of MchDnaB-1 intein (N145AA) | | Descriptor: | CHLORIDE ION, Replicative DNA helicase | | Authors: | Beyer, H.M, Lountos, G.T, Mikula, M.K, Wlodawer, A, Iwai, H. | | Deposit date: | 2019-04-25 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | The Convergence of the Hedgehog/Intein Fold in Different Protein Splicing Mechanisms.
Int J Mol Sci, 21, 2020
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6ETU
 | | Crystal structure of KDM4D with tetrazolhydrazide compound 7 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | | Authors: | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases.
Chemmedchem, 14, 2019
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7SEH
 | | Glucose-6-phosphate 1-dehydrogenase (K403QdLtL) | | Descriptor: | Glucose-6-phosphate 1-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Mathews, I.I, Garcia, A.A, Wakatsuki, S, Mochly-Rosen, D. | | Deposit date: | 2021-09-30 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Stabilization of glucose-6-phosphate dehydrogenase oligomers enhances catalytic activity and stability of clinical variants.
J.Biol.Chem., 298, 2022
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5MB4
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7ZB8
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant K61A at 2.48 A resolution | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | Deposit date: | 2022-03-23 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
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6F3S
 | | The crystal structure of Glycogen Phosphorylase in complex with 10d | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-(4-phenylphenyl)-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stamati, E.C.V, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2017-11-28 | | Release date: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors.
Eur J Med Chem, 147, 2018
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7ZB6
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | Deposit date: | 2022-03-23 | | Release date: | 2022-06-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
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6RJ2
 | | Crystal structure of PHGDH in complex with compound 40 | | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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6RJ9
 | | Cryo-EM structure of St1Cas9-sgRNA-tDNA20-AcrIIA6 monomeric assembly. | | Descriptor: | AcrIIA6, CRISPR-associated endonuclease Cas9 1, sgRNA, ... | | Authors: | Goulet, A, Chaves-Sanjuan, A, Cambillau, C. | | Deposit date: | 2019-04-26 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cas9 Allosteric Inhibition by the Anti-CRISPR Protein AcrIIA6.
Mol.Cell, 76, 2019
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8F16
 | | Structure of the STUB1 TPR domain in complex with H203, an all-D Helicon Polypeptide | | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase CHIP, N,N'-(1,4-phenylene)diacetamide, ... | | Authors: | Li, K, Callahan, A.J, Travaline, T.L, Tokareva, O.S, Swiecicki, J.-M, Verdine, G.L, Pentelute, B.L, McGee, J.H. | | Deposit date: | 2022-11-04 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Single-Shot Flow Synthesis of D-Proteins for Mirror-Image Phage Display
Chemrxiv, 2023
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6V0K
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5MCJ
 | | Radiation damage to GH7 Family Cellobiohydrolase from Daphnia pulex: Dose (DWD) 14.1 MGy | | Descriptor: | Cellobiohydrolase CHBI, GLYCEROL, SULFATE ION | | Authors: | Bury, C.S, McGeehan, J.E, Ebrahim, A, Garman, E.F. | | Deposit date: | 2016-11-09 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | OH cleavage from tyrosine: debunking a myth.
J Synchrotron Radiat, 24, 2017
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