5G3J
| Discovery of New Selective Glucocorticoid Receptor Agonist Leads | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one, ... | Authors: | Berger, M, Edman, K, Wissler, L, Neuhaus, R, Rehwinkel, H, Schacke, H, Jaroch, S. | Deposit date: | 2016-04-27 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of New Selective Glucocorticoid Receptor Agonist Leads. Bioorg.Med.Chem.Lett., 27, 2017
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8AGQ
| Crystal structure of anthocyanin-related GSTF8 from Populus trichocarpa in complex with (-)-catechin and glutathione | Descriptor: | (2~{S},3~{R})-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2~{H}-chromene-3,5,7-triol, GLUTATHIONE, Glutathione transferase, ... | Authors: | Eichenberger, M, Hueppi, S, Schwander, T, Mittl, P, Buller, M.R. | Deposit date: | 2022-07-20 | Release date: | 2023-08-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.093 Å) | Cite: | The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis. Nat Catal, 6, 2023
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7PV5
| RBD domain of D. melanogaster tRNA (uracil-5-)-methyltransferase homolog A (TRMT2A) | Descriptor: | CHLORIDE ION, FI05218p, SODIUM ION, ... | Authors: | Witzenberger, M, Janowski, R, Niessing, D. | Deposit date: | 2021-10-01 | Release date: | 2023-04-19 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of the RNA-recognition motif of Drosophila melanogaster tRNA (uracil-5-)-methyltransferase homolog A Acta Crystallogr.,Sect.F, 80, 2024
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7Z4M
| Plasmodium falciparum pyruvate kinase complexed with Mg2+ and K+ | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, MAGNESIUM ION, ... | Authors: | Dillenberger, M, Rahlfs, S, Becker, K, Fritz-Wolf, K. | Deposit date: | 2022-03-04 | Release date: | 2022-08-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure, 30, 2022
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7Z4R
| Plasmodium falciparum pyruvate kinase mutant - C343A | Descriptor: | MAGNESIUM ION, POTASSIUM ION, Pyruvate kinase | Authors: | Dillenberger, M, Rahlfs, S, Becker, K, Fritz-Wolf, K. | Deposit date: | 2022-03-04 | Release date: | 2022-08-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure, 30, 2022
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7Z4N
| Plasmodium falciparum pyruvate kinase complexed with pyruvate | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Dillenberger, M, Rahlfs, S, Becker, K, Fritz-Wolf, K. | Deposit date: | 2022-03-04 | Release date: | 2022-08-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure, 30, 2022
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7Z4Q
| Plasmodium falciparum pyruvate kinase mutant - C49A | Descriptor: | MAGNESIUM ION, Pyruvate kinase | Authors: | Dillenberger, M, Rahlfs, S, Becker, K, Fritz-Wolf, K. | Deposit date: | 2022-03-04 | Release date: | 2022-08-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Prominent role of cysteine residues C49 and C343 in regulating Plasmodium falciparum pyruvate kinase activity. Structure, 30, 2022
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7NTO
| The structure of RRM domain of human TRMT2A at 1.23 A resolution | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ... | Authors: | Witzenberger, M, Janowski, R, Davydova, E, Niessing, D. | Deposit date: | 2021-03-10 | Release date: | 2022-01-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death. Comput Struct Biotechnol J, 20, 2022
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6C83
| Structure of Aurora A (122-403) bound to inhibitory Monobody Mb2 and AMPPCP | Descriptor: | Aurora kinase A, Mb2 Monobody, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | Authors: | Hoemberger, M, Kutter, S, Zorba, A, Nguyen, V, Shohei, A, Shohei, K, Kern, D. | Deposit date: | 2018-01-24 | Release date: | 2019-02-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Allosteric modulation of a human protein kinase with monobodies. Proc.Natl.Acad.Sci.USA, 116, 2019
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7ZZI
| Plasmodium falciparum hexokinase complexed with glucose and citrate | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Phosphotransferase, ... | Authors: | Fritz-Wolf, K, Dillenberger, M, Rahlfs, S, Becker, K. | Deposit date: | 2022-05-25 | Release date: | 2023-08-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Analysis of Plasmodium falciparum Hexokinase Provides Novel Information about Catalysis Due to a Plasmodium -Specific Insertion. Int J Mol Sci, 24, 2023
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8CUG
| Synthetic epi-Novo29 (2R,3S), synchrotron structure | Descriptor: | ACETATE ION, Synthetic epi-Novo29 (2R,3S) | Authors: | Kreutzer, A.G, Li, X, Krumberger, M, Nowick, J.S. | Deposit date: | 2022-05-17 | Release date: | 2023-01-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.131 Å) | Cite: | Synthesis and Stereochemical Determination of the Peptide Antibiotic Novo29. J.Org.Chem., 88, 2023
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8CUF
| Synthetic epi-Novo29 (2R,3S), X-ray diffractometer structure | Descriptor: | ACETATE ION, IODIDE ION, Synthetic epi-Novo29 (2R,3S) | Authors: | Kreutzer, A.G, Li, X, Krumberger, M, Nowick, J.S. | Deposit date: | 2022-05-17 | Release date: | 2023-01-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Synthesis and Stereochemical Determination of the Peptide Antibiotic Novo29. J.Org.Chem., 88, 2023
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5G5W
| Structure guided design and discovery of Indazole ethers as highly potent, non-steroidal Glucocorticoid receptor modulators | Descriptor: | 1,2-ETHANEDIOL, 2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide, GLUCOCORTICOID RECEPTOR, ... | Authors: | Hemmerling, M, Edman, K, Lepisto, M, Eriksson, A, Ivanova, S, Dahmen, J, Rehwinkel, H, Berger, M, Hendrickx, R, Dearman, M, Jellesmark-Jensen, T, Wissler, L, Hansson, T. | Deposit date: | 2016-06-08 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Indazole Ethers as Novel, Potent, Non-Steroidal Glucocorticoid Receptor Modulators. Bioorg.Med.Chem.Lett., 26, 2017
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8A0C
| Capsular polysaccharide synthesis multienzyme in complex with CMP | Descriptor: | Bcs3, CYTIDINE-5'-MONOPHOSPHATE, GLYCEROL, ... | Authors: | Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T. | Deposit date: | 2022-05-27 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol., 19, 2023
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8A0M
| Capsular polysaccharide synthesis multienzyme in complex with capsular polymer fragment | Descriptor: | Bcs3, MAGNESIUM ION, beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate | Authors: | Cifuente, J.O, Schulze, J, Bethe, A, Di Domenico, V, Litschko, C, Budde, I, Eidenberger, L, Thiesler, H, Ramon-Roth, I, Berger, M, Claus, H, DAngelo, C, Marina, A, Gerardy-Schahn, R, Schubert, M, Guerin, M.E, Fiebig, T. | Deposit date: | 2022-05-29 | Release date: | 2023-04-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | A multi-enzyme machine polymerizes the Haemophilus influenzae type b capsule. Nat.Chem.Biol., 19, 2023
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8QOY
| Capsular polysaccharide synthesis multienzyme of Actinobacillus Pleuropneumoniae serotype 3 | Descriptor: | SULFATE ION, TagF-like capsule polymerase Cps3D, ZINC ION | Authors: | Di Domenico, V, Litschko, C, Schulze, J, Bethe, A, Cifuente, J.O, Marina, A, Budde, I, Mast, T.A, Sulewska, M, Berger, M, Buettner, F, Gerardy-Schahn, R, Fiebig, T, Guerin, M.E. | Deposit date: | 2023-09-29 | Release date: | 2024-07-03 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Transition transferases prime bacterial capsule polymerization. Nat.Chem.Biol., 2024
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5IJB
| The ligand-free structure of the mouse TLR4/MD-2 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lymphocyte antigen 96, ... | Authors: | Wang, Y, Su, L, Morin, M.D, Jones, B.T, Whitby, L.R, Surakattula, M, Huang, H, Shi, H, Choi, J.H, Wang, K, Moresco, E.M, Berger, M, Zhan, X, Zhang, H, Boger, D.L, Beutler, B. | Deposit date: | 2016-03-01 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | TLR4/MD-2 activation by a synthetic agonist with no similarity to LPS. Proc.Natl.Acad.Sci.USA, 113, 2016
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5IJC
| The crystal structure of mouse TLR4/MD-2/neoseptin-3 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lymphocyte antigen 96, ... | Authors: | Wang, Y, Su, L, Morin, M.D, Jones, B.T, Whitby, L.R, Surakattula, M, Huang, H, Shi, H, Choi, J.H, Wang, K, Moresco, E.M, Berger, M, Zhan, X, Zhang, H, Boger, D.L, Beutler, B. | Deposit date: | 2016-03-01 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | TLR4/MD-2 activation by a synthetic agonist with no similarity to LPS. Proc.Natl.Acad.Sci.USA, 113, 2016
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5IJD
| The crystal structure of mouse TLR4/MD-2/lipid A complex | Descriptor: | (R)-((2R,3S,4R,5R,6R)-3-HYDROXY-2-(HYDROXYMETHYL)-5-((R)-3-HYDROXYTETRADECANAMIDO)-6-(PHOSPHONOOXY)TETRAHYDRO-2H-PYRAN-4-YL) 3-HYDROXYTETRADECANOATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, Y, Su, L, Morin, M.D, Jones, B.T, Whitby, L.R, Surakattula, M, Huang, H, Shi, H, Choi, J.H, Wang, K, Moresco, E.M, Berger, M, Zhan, X, Zhang, H, Boger, D.L, Beutler, B. | Deposit date: | 2016-03-01 | Release date: | 2016-04-27 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | TLR4/MD-2 activation by a synthetic agonist with no similarity to LPS. Proc.Natl.Acad.Sci.USA, 113, 2016
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2CH5
| Crystal structure of human N-acetylglucosamine kinase in complex with N-acetylglucosamine | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | Authors: | Weihofen, W.A, Berger, M, Chen, H, Saenger, W, Hinderlich, S. | Deposit date: | 2006-03-13 | Release date: | 2006-09-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structures of Human N-Acetylglucosamine Kinase in Two Complexes with N-Acetylglucosamine and with Adp/Glucose: Insights Into Substrate Specificity and Regulation. J.Mol.Biol., 364, 2006
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2CH6
| Crystal structure of human N-acetylglucosamine kinase in complex with ADP and glucose | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, N-ACETYL-D-GLUCOSAMINE KINASE, alpha-D-glucopyranose | Authors: | Weihofen, W.A, Berger, M, Chen, H, Saenger, W, Hinderlich, S. | Deposit date: | 2006-03-13 | Release date: | 2006-09-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.72 Å) | Cite: | Structures of Human N-Acetylglucosamine Kinase in Two Complexes with N-Acetylglucosamine and with Adp/Glucose: Insights Into Substrate Specificity and Regulation. J.Mol.Biol., 364, 2006
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8CRL
| Crystal structure of LplA1 in complex with the inhibitor C3 (Listeria monocytogenes) | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, SODIUM ION, ... | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | Deposit date: | 2023-03-08 | Release date: | 2023-06-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites. Angew.Chem.Int.Ed.Engl., 62, 2023
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8CRI
| Crystal structure of LplA1 in complex with lipoic acid (Listeria monocytogenes) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, LIPOIC ACID, ... | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | Deposit date: | 2023-03-08 | Release date: | 2023-06-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites. Angew.Chem.Int.Ed.Engl., 62, 2023
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8CRJ
| Crystal structure of LplA1 in complex with lipoyl-AMP (Listeria monocytogenes) | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(R)-({5-[(3R)-1,2-DITHIOLAN-3-YL]PENTANOYL}OXY)(HYDROXY)PHOSPHORYL]ADENOSINE, GLYCEROL, ... | Authors: | Dienemann, J.-N, Chen, S.-Y, Hitzenberger, M, Sievert, M.L, Hacker, S.M, Prigge, S.T, Zacharias, M, Groll, M, Sieber, S.A. | Deposit date: | 2023-03-08 | Release date: | 2023-06-07 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Chemical Proteomic Strategy Reveals Inhibitors of Lipoate Salvage in Bacteria and Parasites. Angew.Chem.Int.Ed.Engl., 62, 2023
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6QL4
| Crystal structure of nucleotide-free Mgm1 | Descriptor: | 1,2-ETHANEDIOL, Putative mitochondrial dynamin protein | Authors: | Faelber, K, Dietrich, L, Noel, J.K, Wollweber, F, Pfitzner, A.-K, Muehleip, A, Sanchez, R, Kudryashev, M, Chiaruttin, N, Lilie, H, Schlegel, J, Rosenbaum, E, Hessenberger, M, Matthaeus, C, Noe, F, Roux, A, vanderLaan, M, Kuehlbrandt, W, Daumke, O. | Deposit date: | 2019-01-31 | Release date: | 2019-07-03 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structure and assembly of the mitochondrial membrane remodelling GTPase Mgm1. Nature, 571, 2019
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