5DHY
 
 | | HIV-1 Rev NTD dimers with variable crossing angles | | Descriptor: | Anti-Rev Antibody Fab single-chain variable fragment, heavy chain, light chain, ... | | Authors: | DiMattia, M.A, Watts, N.R, Wingfield, P.T, Grimes, J.M, Stuart, D.I, Steven, A.C. | | Deposit date: | 2015-08-31 | | Release date: | 2016-06-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The Structure of HIV-1 Rev Filaments Suggests a Bilateral Model for Rev-RRE Assembly.
Structure, 24, 2016
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5DHX
 | | HIV-1 Rev NTD dimers with variable crossing angles | | Descriptor: | Anti-Rev Antibody Fab single-chain variable fragment, light chain,Anti-Rev Antibody Fab single-chain variable fragment, heavy chain, ... | | Authors: | DiMattia, M.A, Watts, N.R, Wingfield, P.T, Grimes, J.M, Stuart, D.I, Steven, A.C. | | Deposit date: | 2015-08-31 | | Release date: | 2016-06-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Structure of HIV-1 Rev Filaments Suggests a Bilateral Model for Rev-RRE Assembly.
Structure, 24, 2016
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5KC9
 | | Crystal structure of the amino-terminal domain (ATD) of iGluR Delta-1 (GluD1) | | Descriptor: | 1,2-ETHANEDIOL, 1,4-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Elegheert, J, Clay, J.E, Siebold, C, Aricescu, A.R. | | Deposit date: | 2016-06-05 | | Release date: | 2016-07-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for integration of GluD receptors within synaptic organizer complexes.
Science, 353, 2016
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9G0V
 | | Human LTC4 synthase in complex with compound 1 | | Descriptor: | 1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one, DODECYL-BETA-D-MALTOSIDE, GLUTATHIONE, ... | | Authors: | Srinivas, H. | | Deposit date: | 2024-07-08 | | Release date: | 2025-02-26 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (2.784 Å) | | Cite: | Discovery of GJG057, a Potent and Highly Selective Inhibitor of Leukotriene C4 Synthase.
J.Med.Chem., 68, 2025
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3OS5
 | | SET7/9-Dnmt1 K142me1 complex | | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Dnmt1, ... | | Authors: | Esteve, P.-O, Chang, Y, Samaranayake, M, Upadhyay, A.K, Horton, J.R, Feehery, G.R, Cheng, X, Pradhan, S. | | Deposit date: | 2010-09-08 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A methylation and phosphorylation switch between an adjacent lysine and serine determines human DNMT1 stability.
Nat.Struct.Mol.Biol., 18, 2011
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8WKU
 | | Complex structure of MjHKU4r-CoV-1 spike RBD bound to human CD26 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 soluble form, MjHKU4r-CoV-1 spike RBD, ... | | Authors: | Zhao, Z.N, Chai, Y, Gao, F. | | Deposit date: | 2023-09-28 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Molecular basis for receptor recognition and broad host tropism for merbecovirus MjHKU4r-CoV-1.
Embo Rep., 25, 2024
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6FER
 | | Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide | | Descriptor: | 2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide, Discoidin domain-containing receptor 2 | | Authors: | Stihle, M, Richter, H, Benz, J, Kuhn, B, Rudolph, M.G. | | Deposit date: | 2018-01-03 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | DNA-Encoded Library-Derived DDR1 Inhibitor Prevents Fibrosis and Renal Function Loss in a Genetic Mouse Model of Alport Syndrome.
Acs Chem.Biol., 14, 2019
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3ZDD
 | | Structure of E. coli ExoIX in complex with the palindromic 5ov6 oligonucleotide and potassium | | Descriptor: | 1,2-ETHANEDIOL, 5OV6 DNA, ISOPROPYL ALCOHOL, ... | | Authors: | Flemming, C.S, Hemsworth, G.R, Anstey-Gilbert, C.S, Hodskinson, M.R.G, Zhang, J, Sedelnikova, S.E, Stillman, T.J, Sayers, J.R, Artymiuk, P.J. | | Deposit date: | 2012-11-26 | | Release date: | 2013-07-10 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The structure of Escherichia coli ExoIX--implications for DNA binding and catalysis in flap endonucleases.
Nucleic Acids Res., 41, 2013
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1KN6
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8AOI
 | | Specific covalent inhibitor(19) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one, Mitogen-activated protein kinase 1, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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4ZJI
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4CU6
 | | Unravelling the multiple functions of the architecturally intricate Streptococcus pneumoniae beta-galactosidase, BgaA | | Descriptor: | 1,2-ETHANEDIOL, BETA-GALACTOSIDASE, SULFATE ION | | Authors: | Singh, A.K, Pluvinage, B, Higgins, M.A, Dalia, A.B, Flynn, M, Lloyd, A.R, Weiser, J.N, Stubbs, K.A, Boraston, A.B, King, S.J. | | Deposit date: | 2014-03-17 | | Release date: | 2014-08-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unravelling the Multiple Functions of the Architecturally Intricate Streptococcus Pneumoniae Beta-Galactosidase, Bgaa.
Plos Pathog., 10, 2014
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5D0R
 | | Crystal structure of human soluble Adenylyl Cyclase with the inhibitor bithionol | | Descriptor: | 1,2-ETHANEDIOL, 2,2'-sulfanediylbis(4,6-dichlorophenol), ACETATE ION, ... | | Authors: | Kleinboelting, S, Steegborn, C. | | Deposit date: | 2015-08-03 | | Release date: | 2016-03-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Bithionol Potently Inhibits Human Soluble Adenylyl Cyclase through Binding to the Allosteric Activator Site.
J.Biol.Chem., 291, 2016
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5U4X
 | | Coactivator-associated arginine methyltransferase 1 with TP-064 | | Descriptor: | Histone-arginine methyltransferase CARM1, N-methyl-N-[(2-{1-[2-(methylamino)ethyl]piperidin-4-yl}pyridin-4-yl)methyl]-3-phenoxybenzamide, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | DONG, A, ZENG, H, Saikatendu, K.S, STONE, H, WALKER, J.R, Seitova, A, Hutchinson, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-12-06 | | Release date: | 2016-12-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | TP-064, a potent and selective small molecule inhibitor of PRMT4 for multiple myeloma.
Oncotarget, 9, 2018
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4ZEE
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5D3R
 | | First bromodomain of BRD4 bound to inhibitor XD42 | | Descriptor: | 4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M. | | Deposit date: | 2015-08-06 | | Release date: | 2016-01-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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3LE8
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.70 Angstrom resolution in complex with 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-((benzofuran-2-carboxamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid, ETHANOL, ... | | Authors: | Silvestre, H.L, Hung, A.W, Sledz, P, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2010-01-14 | | Release date: | 2010-04-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Optimization of the interligand overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase.
J.Am.Chem.Soc., 132, 2010
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6EX7
 | | Crystal structure of NDM-1 metallo-beta-lactamase in complex with Cd ions and a hydrolyzed beta-lactam ligand - new refinement | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, CADMIUM ION, ... | | Authors: | Kim, Y, Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A, Tesar, C, Jedrzejczak, R, Babnigg, J, Mire, J, Sacchettini, J, Joachimiak, A. | | Deposit date: | 2017-11-07 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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6GXK
 | | Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one, Aldo-keto reductase family 1 member C3, ... | | Authors: | Goyal, P, Wahlgren, W.Y, Friemann, R. | | Deposit date: | 2018-06-27 | | Release date: | 2019-05-08 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Bioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3.
Acs Med.Chem.Lett., 10, 2019
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7RSN
 | | AMC018 SOSIP.v4.2 in complex with PGV04 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, AMC018 gp120, ... | | Authors: | Cottrell, C.A, Ward, A.B. | | Deposit date: | 2021-08-11 | | Release date: | 2021-09-15 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.49 Å) | | Cite: | The Glycan Hole Area of HIV-1 Envelope Trimers Contributes Prominently to the Induction of Autologous Neutralization.
J.Virol., 96, 2022
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6ST9
 | | Crystal structure of the strawberry pathogenesis-related 10 (PR-10) Fra a 1.02 protein, D48R mutant | | Descriptor: | CHLORIDE ION, Major strawberry allergen Fra a 1-2 | | Authors: | Orozco-Navarrete, B, Kaczmarska, Z, Dupeux, F, Pott, D, Diaz Perales, A, Casanal, A, Marquez, J.A, Valpuesta, V, Merchante, C. | | Deposit date: | 2019-09-10 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural Bases for the Allergenicity of Fra a 1.02 in Strawberry Fruits.
J.Agric.Food Chem., 68, 2020
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5U1M
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7XEF
 | | Crystal Structure of the Y53F/N55A mutant of LEH complexed with (R)-(1-benzyl-3-phenylpyrrolidin-3-yl)methanol | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Limonene-1,2-epoxide hydrolase, ... | | Authors: | Qu, G, Li, X, Sun, Z.T. | | Deposit date: | 2022-03-31 | | Release date: | 2023-01-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.816 Å) | | Cite: | Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles.
Nat Commun, 13, 2022
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5HKF
 | | Crystal structure of Mycobacterium tuberculosis H37Rv orotate phosphoribosyltransferase in complex with 5-phospho-alpha-D-ribosyl 1-diphosphate (PRPP) | | Descriptor: | 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Orotate phosphoribosyltransferase | | Authors: | Donini, S, Ferraris, D.M, Bolognesi, G, Rizzi, M. | | Deposit date: | 2016-01-14 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural investigations on orotate phosphoribosyltransferase from Mycobacterium tuberculosis, a key enzyme of the de novo pyrimidine biosynthesis.
Sci Rep, 7, 2017
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6F9I
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