1K7V
 
 | | Crystal Structure Analysis of crosslinked-WGA3/GlcNAcbeta1,6Galbeta1,4Glc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, agglutinin isolectin 3 | | Authors: | Muraki, M, Ishimura, M, Harata, K. | | Deposit date: | 2001-10-22 | | Release date: | 2002-04-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Interactions of wheat-germ agglutinin with GlcNAc beta 1,6Gal sequence
Biochim.Biophys.Acta, 1569, 2002
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7ERK
 | | Crystal structure of V30M-TTR in complex with dasatinib | | Descriptor: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Transthyretin | | Authors: | Yokoyama, T, Kashihara, M, Mizuguchi, M. | | Deposit date: | 2021-05-06 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole as Transthyretin Amyloidogenesis Inhibitors.
J.Med.Chem., 64, 2021
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5NW1
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(cyclobutanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 18) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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7ERH
 | | Crystal structure of WT-TTR in complex with bithionol | | Descriptor: | 2,2'-sulfanediylbis(4,6-dichlorophenol), CALCIUM ION, Transthyretin | | Authors: | Yokoyama, T, Kashihara, M, Mizuguchi, M. | | Deposit date: | 2021-05-06 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Repositioning of the Anthelmintic Drugs Bithionol and Triclabendazole as Transthyretin Amyloidogenesis Inhibitors.
J.Med.Chem., 64, 2021
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5UFR
 | | Structure of RORgt bound to | | Descriptor: | (S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol, Nuclear receptor ROR-gamma | | Authors: | Spurlino, J, Abad, M. | | Deposit date: | 2017-01-05 | | Release date: | 2017-04-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.068 Å) | | Cite: | Identification and structure activity relationships of quinoline tertiary alcohol modulators of ROR gamma t.
Bioorg. Med. Chem. Lett., 27, 2017
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7F1K
 | | Designed enzyme RA61 M48K/I72D mutant: form IV | | Descriptor: | Engineered Retroaldolase | | Authors: | Fujioka, T, Oka, M, Numoto, N, Ito, N, Oda, M, Tanaka, F. | | Deposit date: | 2021-06-09 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Varying the Directionality of Protein Catalysts for Aldol and Retro-Aldol Reactions.
Chembiochem, 23, 2022
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1BS9
 | | ACETYLXYLAN ESTERASE FROM P. PURPUROGENUM REFINED AT 1.10 ANGSTROMS | | Descriptor: | ACETYL XYLAN ESTERASE, SULFATE ION | | Authors: | Ghosh, D, Erman, M, Sawicki, M.W, Lala, P, Weeks, D.R, Li, N, Pangborn, W, Thiel, D.J, Jornvall, H, Eyzaguirre, J. | | Deposit date: | 1998-09-01 | | Release date: | 1999-05-18 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Determination of a protein structure by iodination: the structure of iodinated acetylxylan esterase.
Acta Crystallogr.,Sect.D, 55, 1999
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7F1H
 | | Designed enzyme RA61 M48K/I72D mutant: form I | | Descriptor: | Engineered Retroaldolase, FORMIC ACID, GLYCEROL | | Authors: | Fujioka, T, Oka, M, Numoto, N, Ito, N, Oda, M, Tanaka, F. | | Deposit date: | 2021-06-09 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Varying the Directionality of Protein Catalysts for Aldol and Retro-Aldol Reactions.
Chembiochem, 23, 2022
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7F1L
 | | Designed enzyme RA61 M48K/I72D mutant: form V | | Descriptor: | CHLORIDE ION, Engineered Retroaldolase, IMIDAZOLE | | Authors: | Fujioka, T, Oka, M, Numoto, N, Ito, N, Oda, M, Tanaka, F. | | Deposit date: | 2021-06-09 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Varying the Directionality of Protein Catalysts for Aldol and Retro-Aldol Reactions.
Chembiochem, 23, 2022
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7ERJ
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6T16
 | | ASR Alternansucrase in complex with panose | | Descriptor: | Alternansucrase, CALCIUM ION, alpha-D-glucopyranose, ... | | Authors: | Cioci, G, Molina, M, Moulis, C, Remaud-Simeon, M. | | Deposit date: | 2019-10-03 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | A specific oligosaccharide-binding site in the alternansucrase catalytic domain mediates alternan elongation.
J.Biol.Chem., 295, 2020
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7F1J
 | | Designed enzyme RA61 M48K/I72D mutant: form III | | Descriptor: | Engineered Retroaldolase | | Authors: | Fujioka, T, Oka, M, Numoto, N, Ito, N, Oda, M, Tanaka, F. | | Deposit date: | 2021-06-09 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Varying the Directionality of Protein Catalysts for Aldol and Retro-Aldol Reactions.
Chembiochem, 23, 2022
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6SFH
 | | CRYSTAL STRUCTURE OF DHQ1 FROM Staphylococcus aureus COVALENTLY MODIFIED BY LIGAND 7 | | Descriptor: | (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase, LITHIUM ION, ... | | Authors: | Sanz-Gaitero, M, Lence, E, Maneiro, M, Thompson, R, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2019-08-01 | | Release date: | 2020-04-15 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Self-Immolation of a Bacterial Dehydratase Enzyme by its Epoxide Product.
Chemistry, 26, 2020
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5EKY
 | | Crystal structure of deoxyribose-phosphate aldolase from Escherichia coli (K58E-Y96W mutant) | | Descriptor: | 1,3-BUTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Deoxyribose-phosphate aldolase | | Authors: | Classen, T, Dick, M, Pietruszka, J, Weiergraeber, O.H. | | Deposit date: | 2015-11-04 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Mechanism-based inhibition of an aldolase at high concentrations of its natural substrate acetaldehyde: structural insights and protective strategies.
Chem Sci, 7, 2016
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6PGJ
 | | Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | | Deposit date: | 2019-06-24 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ).
J.Med.Chem., 63, 2020
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7ERI
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1RYE
 | | Crystal Structure of the Shifted Form of the Glucose-Fructose Oxidoreductase from Zymomonas mobilis | | Descriptor: | BETA-MERCAPTOETHANOL, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Kim, Y, Arora, M, Straza, M, Donnelly, M, Joachimiak, A. | | Deposit date: | 2003-12-22 | | Release date: | 2005-02-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of the Shifted Form of the Glucose-Fructose Oxidoreductase from Zymomonas mobilis
To be Published
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6GXW
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with an hydroxamate 4 | | Descriptor: | (~{E})-3-[2-[[2,6-bis(chloranyl)phenyl]methoxy]phenyl]-~{N}-oxidanyl-prop-2-enamide, DIMETHYLFORMAMIDE, GLYCEROL, ... | | Authors: | Shaik, T.B, Marek, M, Romier, C. | | Deposit date: | 2018-06-27 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.071 Å) | | Cite: | Synthesis, Crystallization Studies, and in vitro Characterization of Cinnamic Acid Derivatives as SmHDAC8 Inhibitors for the Treatment of Schistosomiasis.
ChemMedChem, 13, 2018
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1K7T
 | | Crystal Structure Analysis of crosslinked-WGA3/GlcNAcbeta1,6Gal complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-beta-D-galactopyranose, agglutinin isolectin 3 | | Authors: | Muraki, M, Ishimura, M, Harata, K. | | Deposit date: | 2001-10-22 | | Release date: | 2002-04-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Interactions of wheat-germ agglutinin with GlcNAc beta 1,6Gal sequence
Biochim.Biophys.Acta, 1569, 2002
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7LH9
 | | Crystal structure of BRPF2 PWWP domain in complex with DNA | | Descriptor: | Bromodomain-containing protein 1, DNA | | Authors: | Zhang, M, Lei, M, Qin, S, Dong, A, Yang, A, Li, Y, Loppnau, P, Hughes, T.R, Arrowsmith, C.H, Edwards, A.M, Min, J, Liu, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-01-21 | | Release date: | 2021-02-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the BRPF2 PWWP domain in complex with DNA reveals a different binding mode than the HDGF family of PWWP domains.
Biochim Biophys Acta Gene Regul Mech, 1864, 2021
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5NVZ
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetylcyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 16) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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1BXZ
 | | CRYSTAL STRUCTURE OF A THERMOPHILIC ALCOHOL DEHYDROGENASE SUBSTRATE COMPLEX FROM THERMOANAEROBACTER BROCKII | | Descriptor: | 2-BUTANOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Li, C, Heatwole, J, Soelaiman, S, Shoham, M. | | Deposit date: | 1998-10-09 | | Release date: | 2000-02-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Crystal structure of a thermophilic alcohol dehydrogenase substrate complex suggests determinants of substrate specificity and thermostability.
Proteins, 37, 1999
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7ZNX
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6H6N
 | | UbiJ-SCP2 Ubiquinone synthesis protein | | Descriptor: | CALCIUM ION, TERBIUM(III) ION, Ubiquinone biosynthesis protein UbiJ | | Authors: | Fyfe, C.D, Legrand, P, Pecqueur, L, Ciccone, L, Lombard, M, Fontecave, M. | | Deposit date: | 2018-07-28 | | Release date: | 2019-02-13 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | A Soluble Metabolon Synthesizes the Isoprenoid Lipid Ubiquinone.
Cell Chem Biol, 26, 2019
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7OC8
 | | Trichoderma reesei Cel7A E212Q mutant in complex with pNPL | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, COBALT (II) ION, Exoglucanase 1, ... | | Authors: | Haataja, T, Sandgren, M, Stahlberg, J. | | Deposit date: | 2021-04-26 | | Release date: | 2022-03-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation.
Febs J., 290, 2023
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