5X4W
 
 | | Mutant human thymidylate synthase A191K crystallized in a sulfate-free condition | | Descriptor: | PHOSPHATE ION, Thymidylate synthase | | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states
J. Biol. Chem., 292, 2017
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5FVN
 | | X-ray crystal structure of Enterobacter cloacae OmpE36 porin. | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 3-HYDROXY-TETRADECANOIC ACID, 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid, ... | | Authors: | Arunmanee, W, Pathania, M, Soloyova, A, Brun, A, Ridley, H, Basle, A, van den Berg, B, Lakey, J.H. | | Deposit date: | 2016-02-09 | | Release date: | 2016-08-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Gram-negative trimeric porins have specific LPS binding sites that are essential for porin biogenesis.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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7JYE
 | | Human Liver Receptor Homolog-1 in Complex with 9ChoP and a Fragment of Tif2 | | Descriptor: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | | Authors: | D'Agostino, E.H, Mays, S.G, Ortlund, E.A. | | Deposit date: | 2020-08-30 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.551 Å) | | Cite: | Tapping into a phospholipid-LRH-1 axis yields a powerful anti-inflammatory agent with in vivo activity against colitis
To Be Published
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8Q0T
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | 3-(3,4-dimethoxyphenyl)-~{N}-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-oxadiazole-5-carboxamide, Polyketide synthase Pks13 | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-29 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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7UDP
 | | Crystal structure of COQ8A-CA157 inhibitor complex in space group C2 | | Descriptor: | 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile, Atypical kinase COQ8A, mitochondrial | | Authors: | Bingman, C.A, Murray, N, Smith, R.W, Pagliarini, D.J. | | Deposit date: | 2022-03-20 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Small-molecule inhibition of the archetypal UbiB protein COQ8.
Nat.Chem.Biol., 19, 2023
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8AXU
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075297) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-09-01 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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6UPU
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4RJF
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6VB8
 | | Crystal structure of a lectin from Canavalia brasiliensis seed (ConBr) complexed with indole-3-acetic acid | | Descriptor: | 1H-INDOL-3-YLACETIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bezerra, E.H.S, Queiroz, P.P, da Silva, F.M.S, Girao, M.S, Sales, M.V, Paiva, C.P.S, Freire, V.N, Rocha, B.A.M. | | Deposit date: | 2019-12-18 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural insights into phytohormone interaction to plant lectin ConBr
To Be Published
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4Y9X
 | | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate-glucose (UDP-Glc) and phosphoglyceric acid (PGA) - GpgS Mn2+ UDP-Glc PGA-3 | | Descriptor: | 1,2-ETHANEDIOL, 3-PHOSPHOGLYCERIC ACID, CHLORIDE ION, ... | | Authors: | Albesa-Jove, D, Rodrigo-Unzueta, A, Cifuente, J.O, Urresti, S, Comino, N, Sancho-Vaello, E, Guerin, M.E. | | Deposit date: | 2015-02-17 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.637 Å) | | Cite: | A Native Ternary Complex Trapped in a Crystal Reveals the Catalytic Mechanism of a Retaining Glycosyltransferase.
Angew.Chem.Int.Ed.Engl., 54, 2015
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8Q17
 | | Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity | | Descriptor: | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol, GLYCEROL, Polyketide synthase Pks13, ... | | Authors: | Eadsforth, T.C, Punekar, A.S, Green, S.R, Baragana, B. | | Deposit date: | 2023-07-30 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.
J.Med.Chem., 66, 2023
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8AWG
 | | small molecule stabilizer for ERalpha and 14-3-3 (1074202) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-29 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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4RIZ
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5N1S
 | | Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(1H-Indol-2-yl)-benzenesulfonamide | | Descriptor: | 4-(1~{H}-indol-2-yl)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Scozzafava, A, Carta, F. | | Deposit date: | 2017-02-06 | | Release date: | 2017-12-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Sulfonamide carbonic anhydrase inhibitors: Zinc coordination and tail effects influence inhibitory efficacy and selectivity for different isoforms
Inorg.Chim.Acta., 470, 2018
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4RJ0
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6ITO
 | | Crystal structure of pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, AMP and inhibitor Ribose 5-Phosphate | | Descriptor: | ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Zhong, W, Cai, Q, El Sahili, A, Mu, Y, Lescar, J, Dedon, P.C. | | Deposit date: | 2018-11-24 | | Release date: | 2019-08-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Pyruvate Kinase Regulates the Pentose-Phosphate Pathway in Response to Hypoxia in Mycobacterium tuberculosis.
J.Mol.Biol., 431, 2019
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8PVF
 | | Structure of GAPDH determined by cryoEM at 100 keV | | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | McMullan, G, Naydenova, K, Mihaylov, D, Peet, M.J, Wilson, H, Yamashita, K, Dickerson, J.L, Chen, S, Cannone, G, Lee, Y, Hutchings, K.A, Gittins, O, Sobhy, M, Wells, T, El-Gomati, M.M, Dalby, J, Meffert, M, Schulze-Briese, C, Henderson, R, Russo, C.J. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure determination by cryoEM at 100 keV.
Proc.Natl.Acad.Sci.USA, 120, 2023
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4RAT
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5X8S
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Ursolic acid. | | Descriptor: | Nuclear receptor ROR-gamma, Ursolic acid | | Authors: | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | Deposit date: | 2017-03-03 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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8AOY
 | | Small molecule stabilizer for ERalpha and 14-3-3 (1075478) | | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide, Estrogen receptor, ... | | Authors: | Konstantinidou, M, Visser, E.J, Vandenboorn, E.M.F, Sheng, C, Jaishankar, P, Overmans, M.J.A.M, Dutta, S, Neitz, J, Renslo, A, Ottmann, C, Brunsveld, L, Arkin, M. | | Deposit date: | 2022-08-09 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
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7NPD
 | | Vibiro cholerae ParA2 | | Descriptor: | Walker A-type ATPase | | Authors: | Parker, A.V, Bergeron, J.R.C. | | Deposit date: | 2021-02-26 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structure of the bacterial DNA segregation ATPase filament reveals the conformational plasticity of ParA upon DNA binding.
Nat Commun, 12, 2021
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6YN5
 | | Inducible lysine decarboxylase LdcI decamer, pH 7.0 | | Descriptor: | Inducible lysine decarboxylase | | Authors: | Jessop, M, Felix, J, Desfosses, A, Effantin, G, Gutsche, I. | | Deposit date: | 2020-04-10 | | Release date: | 2021-01-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Supramolecular assembly of the Escherichia coli LdcI upon acid stress.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8DOM
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8OFK
 | | Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group C 2 2 21) | | Descriptor: | 1,2-ETHANEDIOL, 8-AZAXANTHINE, CHLORIDE ION, ... | | Authors: | Di Palma, M, Chegkazi, M, Bui, S, Mori, G, Percudani, R, Steiner, R.A. | | Deposit date: | 2023-03-15 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.713 Å) | | Cite: | Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism.
Mol.Biol.Evol., 40, 2023
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6IVR
 | | Crystal structure of a membrane protein W16A | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Kittredge, A, Fukuda, F, Zhang, Y, Yang, T. | | Deposit date: | 2018-12-04 | | Release date: | 2019-11-06 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dual Ca2+-dependent gates in human Bestrophin1 underlie disease-causing mechanisms of gain-of-function mutations.
Commun Biol, 2, 2019
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