7BZL
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![BU of 7bzl by Molmil](/molmil-images/mine/7bzl) | GH127 beta-L-arabinofuranosidase HypBA1 covalently complexed with beta-L-arabinofuranose-configured cyclophellitol | Descriptor: | (1S,2S,3R,4R)-3-(hydroxymethyl)cyclopentane-1,2,4-triol, Non-reducing end beta-L-arabinofuranosidase, ZINC ION | Authors: | Amaki, S, McGregor, N.G.S, Arakawa, T, Yamada, C, Borlandelli, V, Overkleeft, H.S, Davies, G.J, Fushinobu, S. | Deposit date: | 2020-04-28 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor. Angew.Chem.Int.Ed.Engl., 60, 2021
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4Q08
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![BU of 4q08 by Molmil](/molmil-images/mine/4q08) | Crystal structure of chimeric carbonic anhydrase XII with inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-01 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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4PZH
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![BU of 4pzh by Molmil](/molmil-images/mine/4pzh) | Crystal structure of human carbonic anhydrase isozyme II with 2,3,5,6-tetrafluoro-4[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-03-31 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.06 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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4Q0L
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![BU of 4q0l by Molmil](/molmil-images/mine/4q0l) | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ZINC ION | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-02 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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4PL4
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![BU of 4pl4 by Molmil](/molmil-images/mine/4pl4) | Crystal structure of murine IRE1 in complex with OICR464 inhibitor | Descriptor: | 2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-HEPTACOSAOXADOOCTACONTAN-82-OL, 2-methoxy-6-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)phenol, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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4PYX
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![BU of 4pyx by Molmil](/molmil-images/mine/4pyx) | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-03-28 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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4Q09
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![BU of 4q09 by Molmil](/molmil-images/mine/4q09) | Crystal structure of chimeric carbonic anhydrase XII with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-01 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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2YNY
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![BU of 2yny by Molmil](/molmil-images/mine/2yny) | Salmonella enterica SadA 255-302 fused to GCN4 adaptors (SadAK1) | Descriptor: | GENERAL CONTROL PROTEIN GCN4, PUTATIVE INNER MEMBRANE PROTEIN | Authors: | Hartmann, M.D, Hernandez Alvarez, B, Albrecht, R, Lupas, A.N. | Deposit date: | 2012-10-20 | Release date: | 2012-12-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Complete Fiber Structures of Complex Trimeric Autotransporter Adhesins Conserved in Enterobacteria. Proc.Natl.Acad.Sci.USA, 109, 2012
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4Q07
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![BU of 4q07 by Molmil](/molmil-images/mine/4q07) | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-01 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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4Q06
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![BU of 4q06 by Molmil](/molmil-images/mine/4q06) | Crystal structure of chimeric carbonic anhydrase IX with inhibitor | Descriptor: | 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-04-01 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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7ZVW
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![BU of 7zvw by Molmil](/molmil-images/mine/7zvw) | NuA4 Histone Acetyltransferase Complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, Chromatin modification-related protein EAF1, ... | Authors: | Schultz, P, Ben-Shem, A, Frechard, A. | Deposit date: | 2022-05-17 | Release date: | 2023-05-31 | Last modified: | 2023-09-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | The structure of the NuA4-Tip60 complex reveals the mechanism and importance of long-range chromatin modification. Nat.Struct.Mol.Biol., 30, 2023
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6R1N
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![BU of 6r1n by Molmil](/molmil-images/mine/6r1n) | Crystal structure of S. aureus seryl-tRNA synthetase complexed to seryl sulfamoyl adenosine | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Salimraj, R, Cain, R, Roper, D.I. | Deposit date: | 2019-03-14 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Structure-Guided Enhancement of Selectivity of Chemical Probe Inhibitors Targeting Bacterial Seryl-tRNA Synthetase. J.Med.Chem., 62, 2019
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6R1O
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![BU of 6r1o by Molmil](/molmil-images/mine/6r1o) | Crystal structure of E. coli seryl-tRNA synthetase complexed to a seryl sulfamoyl adenosine derivative | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Salimraj, R, Cain, R, Roper, D.I. | Deposit date: | 2019-03-14 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-Guided Enhancement of Selectivity of Chemical Probe Inhibitors Targeting Bacterial Seryl-tRNA Synthetase. J.Med.Chem., 62, 2019
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6R1M
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![BU of 6r1m by Molmil](/molmil-images/mine/6r1m) | Crystal structure of E. coli seryl-tRNA synthetase complexed to seryl sulfamoyl adenosine | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE, PHOSPHATE ION, ... | Authors: | Salimraj, R, Cain, R, Roper, D.I. | Deposit date: | 2019-03-14 | Release date: | 2020-01-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Guided Enhancement of Selectivity of Chemical Probe Inhibitors Targeting Bacterial Seryl-tRNA Synthetase. J.Med.Chem., 62, 2019
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4PYY
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![BU of 4pyy by Molmil](/molmil-images/mine/4pyy) | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | Deposit date: | 2014-03-28 | Release date: | 2015-01-28 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX. J.Med.Chem., 57, 2014
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7DIF
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![BU of 7dif by Molmil](/molmil-images/mine/7dif) | GH127 beta-L-arabinofuranosidase HypBA1 covalently complexed with beta-L-arabinofuranose-configured cyclophellitol at 1.75-angstrom resolution | Descriptor: | (1S,2S,3R,4R)-3-(hydroxymethyl)cyclopentane-1,2,4-triol, Non-reducing end beta-L-arabinofuranosidase, POTASSIUM ION, ... | Authors: | Amaki, S, McGregor, N.G.S, Arakawa, T, Yamada, C, Borlandelli, V, Overkleeft, H.S, Davies, G.J, Fushinobu, S. | Deposit date: | 2020-11-19 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor. Angew.Chem.Int.Ed.Engl., 60, 2021
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6SXU
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![BU of 6sxu by Molmil](/molmil-images/mine/6sxu) | |
4PL3
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![BU of 4pl3 by Molmil](/molmil-images/mine/4pl3) | Crystal structure of murine IRE1 in complex with MKC9989 inhibitor | Descriptor: | 7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Sanches, M, Duffy, N, Talukdar, M, Thevakumaran, N, Chiovitti, D, Al-awar, R, Patterson, J.B, Sicheri, F. | Deposit date: | 2014-05-16 | Release date: | 2014-09-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure and mechanism of action of the hydroxy-aryl-aldehyde class of IRE1 endoribonuclease inhibitors. Nat Commun, 5, 2014
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3UI7
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![BU of 3ui7 by Molmil](/molmil-images/mine/3ui7) | Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia | Descriptor: | 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Yang, S, Smotryski, J, Mcelroy, W, Ho, G, Tulshian, D, Greenlee, W.J, Hodgson, R, Xiao, L, Hruza, A. | Deposit date: | 2011-11-04 | Release date: | 2011-12-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia. Bioorg.Med.Chem.Lett., 22, 2012
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4IN4
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![BU of 4in4 by Molmil](/molmil-images/mine/4in4) | Crystal structure of cpd 15 bound to Keap1 Kelch domain | Descriptor: | 2-({5-[(2,4-dimethylphenyl)sulfonyl]-6-oxo-1,6-dihydropyrimidin-2-yl}sulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide, Kelch-like ECH-associated protein 1, PHOSPHATE ION | Authors: | Silvian, L, Marcotte, D. | Deposit date: | 2013-01-03 | Release date: | 2013-05-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism. Bioorg.Med.Chem., 21, 2013
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4NE5
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![BU of 4ne5 by Molmil](/molmil-images/mine/4ne5) | Human MHF1-MHF2 complex | Descriptor: | Centromere protein S, Centromere protein X | Authors: | Zhao, Q, Saro, D, Sachpatzidis, A, Sung, P, Xiong, Y. | Deposit date: | 2013-10-28 | Release date: | 2013-12-25 | Last modified: | 2014-02-12 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The MHF complex senses branched DNA by binding a pair of crossover DNA duplexes. Nat Commun, 5, 2014
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6T6O
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![BU of 6t6o by Molmil](/molmil-images/mine/6t6o) | Y201W mutant of the orange carotenoid protein from Synechocystis at pH 4.6 | Descriptor: | ASPARAGINE, CHLORIDE ION, GLYCEROL, ... | Authors: | Sluchanko, N.N, Gushchin, I, Botnarevskiy, V.S, Slonimskiy, Y.B, Remeeva, A, Kovalev, K, Stepanov, A.V, Gordeliy, V, Maksimov, E.G. | Deposit date: | 2019-10-18 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Role of hydrogen bond alternation and charge transfer states in photoactivation of the Orange Carotenoid Protein. Commun Biol, 4, 2021
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7SCO
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![BU of 7sco by Molmil](/molmil-images/mine/7sco) | Structure of H1 influenza hemagglutinin bound to Fab 310-39G10 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 310-39G10 Fab, ... | Authors: | Torrents de la Pena, A, Ward, A.B. | Deposit date: | 2021-09-28 | Release date: | 2022-08-24 | Last modified: | 2022-09-28 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Allelic polymorphism controls autoreactivity and vaccine elicitation of human broadly neutralizing antibodies against influenza virus. Immunity, 55, 2022
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7SCN
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![BU of 7scn by Molmil](/molmil-images/mine/7scn) | |
3FTZ
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![BU of 3ftz by Molmil](/molmil-images/mine/3ftz) | Leukotriene A4 hydrolase in complex with fragment 2-(pyridin-3-ylmethoxy)aniline | Descriptor: | 2-(pyridin-3-ylmethoxy)aniline, ACETATE ION, IMIDAZOLE, ... | Authors: | Davies, D.R. | Deposit date: | 2009-01-13 | Release date: | 2010-01-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of leukotriene B4 biosynthesis. J.Med.Chem., 53, 2010
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