6NWR
 
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8R5T
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7UNY
 | | Crystal structure of D2 nanobody in complex with PfCSS | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine-rich small secreted protein CSS, ... | | Authors: | Scally, S.W, Lim, P.S, Cowman, A.F. | | Deposit date: | 2022-04-12 | | Release date: | 2022-11-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (4.13 Å) | | Cite: | PCRCR complex is essential for invasion of human erythrocytes by Plasmodium falciparum.
Nat Microbiol, 7, 2022
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8RB6
 | | Structure of Aldo-Keto Reductase 1C3 (AKR1C3) in complex with an inhibitor M689, with the 3-hydroxy-benzoisoxazole moiety. Resolution 2.0A | | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol, Aldo-keto reductase family 1 member C3, ... | | Authors: | Frydenvang, K, Mirza, O.A. | | Deposit date: | 2023-12-03 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided optimization of 3-hydroxybenzoisoxazole derivatives as inhibitors of Aldo-keto reductase 1C3 (AKR1C3) to target prostate cancer.
Eur.J.Med.Chem., 268, 2024
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5CSB
 | | The crystal structure of beta2-microglobulin D76N mutant at room temperature | | Descriptor: | Beta-2-microglobulin | | Authors: | de Rosa, M, Mota, C.S, de Sanctis, D, Bolognesi, M, Ricagno, S. | | Deposit date: | 2015-07-23 | | Release date: | 2016-08-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | Conformational dynamics in crystals reveal the molecular bases for D76N beta-2 microglobulin aggregation propensity.
Nat Commun, 9, 2018
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7MLO
 | | Crystal structure of ricin A chain in complex with 5-mesitylthiophene-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-(2,4,6-trimethylphenyl)thiophene-2-carboxylic acid, Ricin, ... | | Authors: | Harijan, R.K, Li, X.P, Cao, B, Augeri, D, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | | Deposit date: | 2021-04-28 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 64, 2021
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5HWO
 | | MvaS in complex with 3-hydroxy-3-methylglutaryl coenzyme A | | Descriptor: | 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A, GLYCEROL, Hydroxymethylglutaryl-CoA synthase, ... | | Authors: | Bock, T, Kasten, J, Blankenfeldt, W. | | Deposit date: | 2016-01-29 | | Release date: | 2016-05-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Structure of the HMG-CoA Synthase MvaS from the Gram-Negative Bacterium Myxococcus xanthus.
Chembiochem, 17, 2016
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8Q28
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7M6K
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5CQB
 | | Crystal structure of E. coli undecaprenyl pyrophosphate synthase | | Descriptor: | Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific), TRIETHYLENE GLYCOL | | Authors: | Worrall, L.J, Conrady, D.G, Strynadka, N.C. | | Deposit date: | 2015-07-21 | | Release date: | 2015-08-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Antagonism screen for inhibitors of bacterial cell wall biogenesis uncovers an inhibitor of undecaprenyl diphosphate synthase.
Proc.Natl.Acad.Sci.USA, 112, 2015
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5VTG
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8W7G
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5HO1
 | | MamB-CTD | | Descriptor: | Magnetosome protein MamB, ZINC ION | | Authors: | Keren, N, Zarivach, R. | | Deposit date: | 2016-01-19 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | The dual role of MamB in magnetosome membrane assembly and magnetite biomineralization.
Mol. Microbiol., 107, 2018
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7QUE
 | | The STK17A (DRAK1) Kinase Domain Bound to CKJB68 | | Descriptor: | Serine/threonine-protein kinase 17A, ~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide | | Authors: | Mathea, S, Preuss, F, Chatterjee, D, Dederer, V, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S. | | Deposit date: | 2022-01-17 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Illuminating the Dark: Highly Selective Inhibition of Serine/Threonine Kinase 17A with Pyrazolo[1,5- a ]pyrimidine-Based Macrocycles.
J.Med.Chem., 65, 2022
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5CQT
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | | Descriptor: | Bromodomain-containing protein 4, N-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | | Deposit date: | 2015-07-22 | | Release date: | 2016-01-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
J.Med.Chem., 59, 2016
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8W8H
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5DVZ
 | | Holo TrpB from Pyrococcus furiosus | | Descriptor: | PHOSPHATE ION, SODIUM ION, Tryptophan synthase beta chain 1 | | Authors: | Buller, A.R, Arnold, F.H. | | Deposit date: | 2015-09-21 | | Release date: | 2016-02-03 | | Last modified: | 2019-12-25 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Directed evolution of the tryptophan synthase beta-subunit for stand-alone function recapitulates allosteric activation.
Proc.Natl.Acad.Sci.USA, 112, 2015
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8PME
 | | Structure of Nal1 indica cultivar IR64, construct 88-458 | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Narrow leaf 1, ... | | Authors: | Huang, L.Y, Rety, S, Xi, X.G. | | Deposit date: | 2023-06-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The catalytic triad of rice NARROW LEAF1 involves H234.
Nat.Plants, 10, 2024
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5ED1
 | | Human Adenosine Deaminase Acting on dsRNA (ADAR2) mutant E488Q bound to dsRNA sequence derived from S. cerevisiae BDF2 gene | | Descriptor: | Double-stranded RNA-specific editase 1, INOSITOL HEXAKISPHOSPHATE, RNA (5'-R(*GP*AP*CP*UP*GP*AP*AP*CP*GP*AP*CP*CP*AP*AP*UP*GP*UP*GP*GP*GP*GP*AP*A)-3'), ... | | Authors: | Matthews, M.M, Fisher, A.J, Beal, P.A. | | Deposit date: | 2015-10-20 | | Release date: | 2016-04-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structures of human ADAR2 bound to dsRNA reveal base-flipping mechanism and basis for site selectivity.
Nat.Struct.Mol.Biol., 23, 2016
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7MLT
 | | Crystal structure of ricin A chain in complex with 5-(2-ethylphenyl)thiophene-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-(2-ethylphenyl)thiophene-2-carboxylic acid, CHLORIDE ION, ... | | Authors: | Harijan, R.K, Li, X.P, Cao, B, Augeri, D, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | | Deposit date: | 2021-04-29 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 64, 2021
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8QYG
 | | Crystal structure of Nitroreductase from Bacillus tequilensis | | Descriptor: | CHLORIDE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Rozeboom, H.J, Russo, S, Fraaije, M.W, Poelarends, G.J. | | Deposit date: | 2023-10-26 | | Release date: | 2024-05-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Biochemical, kinetic, and structural characterization of a Bacillus tequilensis nitroreductase.
Febs J., 291, 2024
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7Q7L
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5HXZ
 | | Structure-function analysis of functionally diverse members of the cyclic amide hydrolase family of Toblerone fold enzymes | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Barbiturase, CHLORIDE ION, ... | | Authors: | Peat, T.S, Balotra, S, Wilding, M, Newman, J, Scott, C. | | Deposit date: | 2016-01-31 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes.
Appl. Environ. Microbiol., 83, 2017
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5VUS
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-chlorobenzonitrile | | Descriptor: | 4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-05-19 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors.
J. Med. Chem., 60, 2017
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8P86
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM MG-132, from an "old" crystal. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-31 | | Release date: | 2024-05-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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