5A4Q
 
 | | DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-11 | | Release date: | 2016-06-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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6S41
 | | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH XPC-7455 | | Descriptor: | 4-[[(1~{S})-1-[2,5-bis(fluoranyl)phenyl]ethyl]amino]-5-chloranyl-2-fluoranyl-~{N}-(1,3-thiazol-4-yl)benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Focken, T, Maskos, K, Griessner, A, Krapp, S. | | Deposit date: | 2019-06-26 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Identification of CNS-Penetrant Aryl Sulfonamides as Isoform-Selective NaV1.6 Inhibitors with Efficacy in Mouse Models of Epilepsy.
J.Med.Chem., 62, 2019
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5ABA
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5A5K
 | | AtGSTF2 from Arabidopsis thaliana in complex with camalexin | | Descriptor: | (2Z)-2-indol-3-ylidene-3H-1,3-thiazole, GLUTATHIONE S-TRANSFERASE F2 | | Authors: | Ahmad, L, Rylott, E, Bruce, N.C, Edwards, R, Grogan, G. | | Deposit date: | 2015-06-18 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Structural evidence for Arabidopsis glutathione transferase AtGSTF2 functioning as a transporter of small organic ligands.
FEBS Open Bio, 7, 2017
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5I3D
 | | Sulfolobus solfataricus beta-glycosidase - E387Y mutant | | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ACETATE ION, Beta-galactosidase | | Authors: | Iglesias-Fernandez, J, Hancock, S.M, Lee, S.S, McAuley, K.E, Fordham-Skelton, A, Rovira, C, Davis, B.D. | | Deposit date: | 2016-02-10 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | A front-face 'SNi synthase' engineered from a retaining 'double-SN2' hydrolase.
Nat. Chem. Biol., 13, 2017
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5ISX
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5I52
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5I5T
 | | X-RAY CRYSTAL STRUCTURE AT 2.31A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDROQUINOLINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | Descriptor: | (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide, 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, ... | | Authors: | Somers, D.O. | | Deposit date: | 2016-02-15 | | Release date: | 2016-03-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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6EHJ
 | | Human N-myristoyltransferase (NMT1) with Myristoyl-CoA and peptide bound | | Descriptor: | ASPARAGINE, COENZYME A, GLYCEROL, ... | | Authors: | Perez-Dorado, I, Ritzefeld, M, Tate, E.W. | | Deposit date: | 2017-09-13 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | High-resolution snapshots of human N-myristoyltransferase in action illuminate a mechanism promoting N-terminal Lys and Gly myristoylation.
Nat Commun, 11, 2020
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5I1Q
 | | Second bromodomain of TAF1 bound to a pyrrolopyridone compound | | Descriptor: | 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Tang, Y, Poy, F, Bellon, S.F. | | Deposit date: | 2016-01-09 | | Release date: | 2016-06-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains.
J.Med.Chem., 59, 2016
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5L8U
 | | Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 5 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, TRIETHYLENE GLYCOL, ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine | | Authors: | Lolli, G, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2016-06-08 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation.
J. Med. Chem., 59, 2016
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5IC0
 | | Structural analysis of a talin triple domain module | | Descriptor: | 1,2-ETHANEDIOL, Talin-1 | | Authors: | Wu, J, Chang, Y.-C.E, Zhang, H, Brennan, M.L. | | Deposit date: | 2016-02-22 | | Release date: | 2016-05-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural and Functional Analysis of a Talin Triple-Domain Module Suggests an Alternative Talin Autoinhibitory Configuration.
Structure, 24, 2016
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5ZQK
 | | Dengue Virus Non Structural Protein 5 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, MAGNESIUM ION, ... | | Authors: | El Sahili, A, Soh, T.S, Schiltz, J, Gharbi-Ayachi, A, Goh, B.C, Seh, C.C, Dedon, P.C, Shi, P.Y, Lim, S.P, Lescar, J. | | Deposit date: | 2018-04-19 | | Release date: | 2019-06-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | NS5 from Dengue Virus Serotype 2 Can Adopt a Conformation Analogous to That of Its Zika Virus and Japanese Encephalitis Virus Homologues.
J.Virol., 94, 2019
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7NE7
 | | oligopeptidase B from S. proteomaculans with modified hinge region in complex with N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide | | Descriptor: | N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide, Oligopeptidase B, SPERMINE | | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | | Deposit date: | 2021-02-03 | | Release date: | 2021-02-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Crystal Structure of N alpha-p-tosyl-lysyl Chloromethylketone-Bound Oligopeptidase B from Serratia Proteamaculans Revealed a New Type of Inhibitor Binding
Crystals, 11, 2021
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6TBJ
 | | Structure of a beta galactosidase with inhibitor | | Descriptor: | 5-(dimethylamino)-~{N}-[6-[(2~{S},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide, Beta-galactosidase, putative, ... | | Authors: | Offen, W, Davies, G. | | Deposit date: | 2019-11-01 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanistic Insights into the Chaperoning of Human Lysosomal-Galactosidase Activity: Highly Functionalized Aminocyclopentanes and C -5a-Substituted Derivatives of 4- epi -Isofagomine.
Molecules, 25, 2020
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3O8U
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9MXL
 | | Complex of the phosphorylated human cystic fibrosis transmembrane conductance regulator (CFTR) with (R)-BPO-27 and ATP/Mg | | Descriptor: | (6R,12R)-6-(5-bromofuran-2-yl)-7,9-dimethyl-8,10-dioxo-11-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[4',5':3,4]pyrrolo[2,1-c][1,4]benzoxazine-2-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Young, P.G, Fiedorczuk, K, Chen, J. | | Deposit date: | 2025-01-20 | | Release date: | 2025-08-06 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Structural basis for CFTR inhibition by (R)-BPO-27
To Be Published
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6TDR
 | | Crystal structure of the disulfide engineered HLA-A0201 molecule devoid of peptide (annealed) | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, MHC class I antigen, ... | | Authors: | Anjanappa, R, Garcia Alai, M, Springer, S, Meijers, R. | | Deposit date: | 2019-11-10 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structures of peptide-free and partially loaded MHC class I molecules reveal mechanisms of peptide selection.
Nat Commun, 11, 2020
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5C2A
 | | PDE10 complexed with 6-chloro-2-cyclopropyl-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methyl-pyrimidin-4-amine | | Descriptor: | 6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yan, Y. | | Deposit date: | 2015-06-15 | | Release date: | 2015-09-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and Optimization of a Series of Pyrimidine-Based Phosphodiesterase 10A (PDE10A) Inhibitors through Fragment Screening, Structure-Based Design, and Parallel Synthesis.
J.Med.Chem., 58, 2015
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4U5B
 | | Crystal structure of GluA2 A622T, con-ikot-ikot snail toxin, partial agonist KA and postitive modulator (R,R)-2b complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, Con-ikot-ikot, ... | | Authors: | Chen, L, Gouaux, E. | | Deposit date: | 2014-07-25 | | Release date: | 2014-08-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.5037 Å) | | Cite: | X-ray structures of AMPA receptor-cone snail toxin complexes illuminate activation mechanism.
Science, 345, 2014
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6KVA
 | | Structure of anti-hCXCR2 abN48-2 in complex with its CXCR2 epitope | | Descriptor: | 1,2-ETHANEDIOL, Peptide from C-X-C chemokine receptor type 2, heavy chain, ... | | Authors: | Xiang, J.C, Yan, L, Yang, B, Wilson, I.A. | | Deposit date: | 2019-09-03 | | Release date: | 2020-09-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selection of a picomolar antibody that targets CXCR2-mediated neutrophil activation and alleviates EAE symptoms.
Nat Commun, 12, 2021
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5C3P
 | | Crystal structure of the full-length Neurospora crassa T7H in complex with alpha-KG | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, NICKEL (II) ION, ... | | Authors: | Li, W, Zhang, T, Ding, J. | | Deposit date: | 2015-06-17 | | Release date: | 2015-10-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular basis for the substrate specificity and catalytic mechanism of thymine-7-hydroxylase in fungi
Nucleic Acids Res., 43, 2015
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5U9A
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5FAZ
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6THM
 | | Linalool Dehydratase Isomerase M125A mutant | | Descriptor: | 1,2-ETHANEDIOL, Linalool dehydratase-isomerase protein LDI, MALONATE ION | | Authors: | Cuetos, A, Zukic, E, Danesh-Azari, H.R, Grogan, G. | | Deposit date: | 2019-11-20 | | Release date: | 2020-10-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Mutational Analysis of Linalool Dehydratase Isomerase Suggests That Alcohol and Alkene Transformations Are Catalyzed Using Noncovalent Mechanisms
Acs Catalysis, 2020
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