8D25
 
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT530 | | Descriptor: | 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine, GLYCEROL, N-acetyltransferase Eis | | Authors: | Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of substituted benzyloxy-benzylamine inhibitors of acetyltransferase Eis and their anti-mycobacterial activity.
Eur.J.Med.Chem., 242, 2022
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9R3H
 | | Structure of liver pyruvate kinase in complex with fluorescent probe 4b | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-[(7-azanyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol, Isoform L-type of Pyruvate kinase PKLR, ... | | Authors: | Bogucka, A, Nilsson, O, Grotli, M, Hyvonen, M. | | Deposit date: | 2025-05-05 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fluorescent binding assay for allosteric ligands of liver pyruvate kinase.
Eur.J.Med.Chem., 298, 2025
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9R3O
 | | Structure of liver pyruvate kinase in complex with fluorescent probe 4a | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol, Isoform L-type of Pyruvate kinase PKLR, ... | | Authors: | Bogucka, A, Nilsson, O, Grotli, M, Hyvonen, M. | | Deposit date: | 2025-05-05 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.045 Å) | | Cite: | Fluorescent binding assay for allosteric ligands of liver pyruvate kinase.
Eur.J.Med.Chem., 298, 2025
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9R3I
 | | Structure of liver pyruvate kinase in complex with fluorescent probe 4c | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol, Isoform L-type of Pyruvate kinase PKLR | | Authors: | Bogucka, A, Nilsson, O, Grotli, M, Hyvonen, M. | | Deposit date: | 2025-05-05 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.579 Å) | | Cite: | Fluorescent binding assay for allosteric ligands of liver pyruvate kinase.
Eur.J.Med.Chem., 298, 2025
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9R3L
 | | Structure of liver pyruvate kinase in complex with fluorescent probe 4d | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-[[7-(azetidin-1-yl)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol, Isoform L-type of Pyruvate kinase PKLR, ... | | Authors: | Bogucka, A, Nilsson, O, Grotli, M, Hyvonen, M. | | Deposit date: | 2025-05-05 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.158 Å) | | Cite: | Fluorescent binding assay for allosteric ligands of liver pyruvate kinase.
Eur.J.Med.Chem., 298, 2025
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9NPI
 | | X-ray crystal structure of recombinant Can f 1 in complex with human IgE 12F3 Fab | | Descriptor: | CHLORIDE ION, Human IgE 12F3 heavy chain, Human IgE 12F3 light chain, ... | | Authors: | Khatri, K, Ball, A, Smith, S.A, Champan, M.D, Pomes, A, Chruszcz, M. | | Deposit date: | 2025-03-11 | | Release date: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Human IgE monoclonal antibodies define two unusual epitopes trapping dog allergen Can f 1 in different conformations.
Protein Sci., 34, 2025
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9NM3
 | | Crystal structure of FBF-1 RBD+CT complexed with compact FBE RNA | | Descriptor: | Fem-3 mRNA-binding factor 1, RNA (5'-R(*CP*UP*GP*UP*GP*AP*AP*UP*G)-3') | | Authors: | Qiu, C, Hall, T.M.T. | | Deposit date: | 2025-03-04 | | Release date: | 2025-08-20 | | Last modified: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Caenorhabditis elegans FBF-1 and FBF-2 C-terminal intrinsically disordered regions differentially regulate RNA-binding affinity.
Rna, 31, 2025
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8XXQ
 | | Structural of methylmalonate semialdehyde dehydrogenase ALDH6A1 | | Descriptor: | Methylmalonate-semialdehyde/malonate-semialdehyde dehydrogenase [acylating], mitochondrial | | Authors: | Su, G, Xu, Y, Luan, X. | | Deposit date: | 2024-01-18 | | Release date: | 2024-08-07 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (2.75 Å) | | Cite: | Structural and biochemical basis of methylmalonate semialdehyde dehydrogenase ALDH6A1
Medicine Plus, 1, 2024
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8C7Y
 | | Crystal structure of BRAF V600E in complex with a hybrid compound 6 | | Descriptor: | 1,2-ETHANEDIOL, NITRATE ION, Serine/threonine-protein kinase B-raf, ... | | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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8C7X
 | | Crystal structure of BRAF in complex with a hybrid compound 6 | | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Serine/threonine-protein kinase B-raf, ... | | Authors: | Chaikuad, A, Bonnet, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Design, synthesis and characterisation of a novel type II B-RAF paradox breaker inhibitor.
Eur.J.Med.Chem., 250, 2023
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8DOP
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8DOQ
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7PH8
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9QAN
 | | Human angiotensin-1 converting enzyme C-domain in complex with ramiprilat | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Gregory, K.S, Acharya, K.R. | | Deposit date: | 2025-02-28 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Molecular basis of domain-specific angiotensin I-converting enzyme inhibition by the antihypertensive drugs enalaprilat, ramiprilat, trandolaprilat, quinaprilat and perindoprilat.
Febs J., 2025
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9R3M
 | | Structure of liver pyruvate kinase in complex with fluorescent probe 8a | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 4-[4-[(7-piperidin-1-yl-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol, Isoform L-type of Pyruvate kinase PKLR, ... | | Authors: | Bogucka, A, Nilsson, O, Grotli, M, Hyvonen, M. | | Deposit date: | 2025-05-05 | | Release date: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.062 Å) | | Cite: | Fluorescent binding assay for allosteric ligands of liver pyruvate kinase.
Eur.J.Med.Chem., 298, 2025
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9PQ5
 | | MBP-Mcl1 in complex with ligand 8 | | Descriptor: | 17-chloranyl-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Miller, B.R, Shaffer, P. | | Deposit date: | 2025-07-22 | | Release date: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | In Pursuit of Best-in-Class MCL-1 Inhibitors: Discovery of Highly Potent 1,4-Indoyl Macrocycles with Favorable Physicochemical Properties.
J.Med.Chem., 68, 2025
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7O4C
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7O7I
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7O6X
 | | Tankyrase 2 in complex with an inhibitor (OM-153) | | Descriptor: | N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide, Poly [ADP-ribose] polymerase tankyrase-2, ZINC ION | | Authors: | Sowa, S.T, Lehtio, L. | | Deposit date: | 2021-04-12 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Development of a 1,2,4-Triazole-Based Lead Tankyrase Inhibitor: Part II.
J.Med.Chem., 64, 2021
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8CDX
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6NXI
 | | Flavin Transferase ApbE from Vibrio cholerae | | Descriptor: | 1,2-ETHANEDIOL, FAD:protein FMN transferase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Osipiuk, J, Fang, X, Chakravarthy, S, Juarez, O, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-02-08 | | Release date: | 2019-03-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Conserved residue His-257 ofVibrio choleraeflavin transferase ApbE plays a critical role in substrate binding and catalysis.
J.Biol.Chem., 294, 2019
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7OVZ
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8DCO
 | | Crystal structure of the GDP-D-glycero-4-keto-D-lyxo-heptose-3,5-epimerase from Campylobacter jejuni, serotype HS:42 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GDP-D-glycero-4-keto-D-lyxo-heptose-3,5-epimerase, ... | | Authors: | Thoden, J.B, Xiang, D.F, Ghosh, M.K, Raushel, F.M, Holden, H.M. | | Deposit date: | 2022-06-17 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | C3- and C3/C5-Epimerases Required for the Biosynthesis of the Capsular Polysaccharides from Campylobacter jejuni .
Biochemistry, 61, 2022
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8D23
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT529 | | Descriptor: | 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine, GLYCEROL, N-acetyltransferase Eis | | Authors: | Pang, A.H, Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2022-05-27 | | Release date: | 2022-09-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Discovery of substituted benzyloxy-benzylamine inhibitors of acetyltransferase Eis and their anti-mycobacterial activity.
Eur.J.Med.Chem., 242, 2022
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8DSK
 | | Structure of the N358Y variant of serine hydroxymethyltransferase 8 in complex with PLP, glycine, and formyl tetrahydrofolate | | Descriptor: | 1,2-ETHANEDIOL, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, ... | | Authors: | Korasick, D.A, Beamer, L.J. | | Deposit date: | 2022-07-22 | | Release date: | 2023-10-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structural and functional analysis of two SHMT8 variants associated with soybean cyst nematode resistance.
Febs J., 291, 2024
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