5UPY
 
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Listeria Monocytogenes in the complex with IMP and Q21 | | Descriptor: | (2S)-2-(naphthalen-1-yloxy)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]propanamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Kim, Y, Makowska-Grzyska, M, Osipiuk, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-04 | | Release date: | 2017-04-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Listeria Monocytogenes in the complex with IMP and Q21
To Be Published
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4C14
 | | The crystal strucuture of PpAzoR in complex with reactive black 5 (RB5) | | Descriptor: | DODECAETHYLENE GLYCOL, FMN-DEPENDENT NADH-AZOREDUCTASE 1, [5-[3-[2-[[4-[2-[1-azanyl-7-[2-[4-[methyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]hydrazinyl]-8-oxidanyl-3,6-bis[tris(oxidanyl)-$l^{4}-sulfanyl]naphthalen-2-yl]hydrazinyl]phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]ethoxy]-7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate | | Authors: | Goncalves, A.M.D, de Sanctis, D, Bento, I. | | Deposit date: | 2013-08-09 | | Release date: | 2013-10-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of Pseudomonas putida azoreductase - the active site revisited.
FEBS J., 280, 2013
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3F0X
 | | Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine | | Descriptor: | 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase | | Authors: | Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N. | | Deposit date: | 2008-10-27 | | Release date: | 2009-10-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystallographic Complexes of Wildtype and Mutant MRSA DHFR Reveal Interactions for Lead Design
To be Published
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1DS4
 | | CYTOCHROME C PEROXIDASE H175G MUTANT, IMIDAZOLE COMPLEX, PH 6, 100K | | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hirst, J, Wilcox, S.K, Williams, P.A, McRee, D.E, Goodin, D.B. | | Deposit date: | 2000-01-07 | | Release date: | 2001-03-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Replacement of the axial histidine ligand with imidazole in cytochrome c peroxidase. 1. Effects on structure.
Biochemistry, 40, 2001
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6MK6
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5VCC
 | | Crystal structure of human CYP3A4 bound to glycerol | | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I. | | Deposit date: | 2017-03-31 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | High-Level Production and Properties of the Cysteine-Depleted Cytochrome P450 3A4.
Biochemistry, 56, 2017
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6CQ6
 | | K2P2.1(TREK-1) apo structure | | Descriptor: | CADMIUM ION, DECANE, POTASSIUM ION, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2018-03-14 | | Release date: | 2018-03-28 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site.
Nature, 547, 2017
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7GGP
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with VLA-UCB-29506327-1 (Mpro-x12686) | | Descriptor: | (1'M,4S)-6-chloro-1'-(isoquinolin-4-yl)-2,3-dihydrospiro[[1]benzopyran-4,4'-imidazolidine]-2',5'-dione, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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1ZXL
 | | Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives | | Descriptor: | N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, enoyl-acyl carrier reductase | | Authors: | Freundlich, J.S, Anderson, J.W, Sarantakis, D, Shieh, H.M, Yu, M, Lucumi, E, Kuo, M, Schiehser, G.A, Jacobus, D.P, Jacobs Jr, W.R, Fidock, D.A, Sacchettini, J.C. | | Deposit date: | 2005-06-08 | | Release date: | 2006-06-13 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis, biological activity, and X-ray crystal structural analysis of diaryl ether inhibitors of malarial enoyl acyl carrier protein reductase. Part 1: 4'-Substituted triclosan derivatives.
Bioorg.Med.Chem.Lett., 15, 2005
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5SUN
 | | IDH1 R132H in complex with IDH146 | | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide, DIMETHYL SULFOXIDE, ... | | Authors: | Xie, X, Kulathila, R. | | Deposit date: | 2016-08-03 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.477 Å) | | Cite: | Allosteric Mutant IDH1 Inhibitors Reveal Mechanisms for IDH1 Mutant and Isoform Selectivity.
Structure, 25, 2017
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4C7J
 | | 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor | | Descriptor: | 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide, CORTICOSTEROID 11-BETA-DEHYDROGENASE ISOZYME 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Goldberg, F.W, Dossetter, A.G, Scott, J.S, Robb, G.R, Boyd, S, Groombridge, S.D, Kemmitt, P.D, Sjogren, T, Morentin Gutierrez, P, de Schoolmeester, J, Swales, J.G, Turnbull, A.V, Wild, M.J. | | Deposit date: | 2013-09-23 | | Release date: | 2014-09-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Optimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
J.Med.Chem., 57, 2014
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4JBU
 | | 1.65A structure of the T3SS tip protein LcrV (G28-D322, C273S) from Yersinia pestis | | Descriptor: | TETRAETHYLENE GLYCOL, Virulence-associated V antigen | | Authors: | Lovell, S, Chaudhury, S, Battaile, K.P, Plano, G, De Guzman, R.N. | | Deposit date: | 2013-02-20 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure of the Yersinia pestis tip protein LcrV refined to 1.65A resolution
Acta Crystallogr.,Sect.F, 69, 2013
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6N35
 | | Anti-HIV-1 Fab 2G12 + Man1-2 re-refinement | | Descriptor: | BENZOIC ACID, Fab 2G12 heavy chain, Fab 2G12 light chain, ... | | Authors: | Calarese, D.A, Stanfield, R.L, Wilson, I.A. | | Deposit date: | 2018-11-14 | | Release date: | 2018-11-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.747 Å) | | Cite: | Antibody domain exchange is an immunological solution to carbohydrate cluster recognition.
Science, 300, 2003
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1DSP
 | | CYTOCHROME C PEROXIDASE H175G MUTANT, IMIDAZOLE COMPLEX AT PH 7, ROOM TEMPERATURE. | | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hirst, J, Wilcox, S.K, Williams, P.A, McRee, D.E, Goodin, D.B. | | Deposit date: | 2000-01-07 | | Release date: | 2001-03-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Replacement of the axial histidine ligand with imidazole in cytochrome c peroxidase. 1. Effects on structure.
Biochemistry, 40, 2001
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1DSG
 | | CYTOCHROME C PEROXIDASE H175G MUTANT, IMIDAZOLE COMPLEX AT PH 5, ROOM TEMPERATURE. | | Descriptor: | CYTOCHROME C PEROXIDASE, IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hirst, J, Wilcox, S.K, Williams, P.A, McRee, D.E, Goodin, D.B. | | Deposit date: | 2000-01-07 | | Release date: | 2001-03-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Replacement of the axial histidine ligand with imidazole in cytochrome c peroxidase. 1. Effects on structure.
Biochemistry, 40, 2001
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4FJ2
 | | Crystal structure of the ternary complex between a fungal 17beta-hydroxysteroid dehydrogenase (Holo form) and biochanin A | | Descriptor: | 1,2-ETHANEDIOL, 17beta-hydroxysteroid dehydrogenase, 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one, ... | | Authors: | Cassetta, A, Lamba, D, Krastanova, I. | | Deposit date: | 2012-06-11 | | Release date: | 2013-07-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for inhibition of 17 beta-hydroxysteroid dehydrogenases by phytoestrogens: The case of fungal 17 beta-HSDcl.
J. Steroid Biochem. Mol. Biol., 171, 2017
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3TL2
 | | Crystal structure of Bacillus anthracis str. Ames malate dehydrogenase in closed conformation. | | Descriptor: | 1,2-ETHANEDIOL, Malate dehydrogenase, THIOCYANATE ION | | Authors: | Blus, B.J, Chruszcz, M, Tkaczuk, K.L, Osinski, T, Cymborowski, M, Kudritska, M, Grimshaw, S, Savchenko, A, Anderson, W.F, Minor, W, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-08-29 | | Release date: | 2011-09-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of Bacillus anthracis str. Ames malate dehydrogenase in closed conformation.
TO BE PUBLISHED
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6MYP
 | | Avian mitochondrial complex II with TTFA (thenoyltrifluoroacetone) bound | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 4,4,4-TRIFLUORO-1-THIEN-2-YLBUTANE-1,3-DIONE, BICARBONATE ION, ... | | Authors: | Berry, E.A, Huang, L.-S. | | Deposit date: | 2018-11-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
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4PLZ
 | | Crystal structure of Plasmodium falciparum lactate dehydrogenase mutant W107fA. | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, L-lactate dehydrogenase, OXAMIC ACID | | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | | Deposit date: | 2014-05-20 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases.
Elife, 3, 2014
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3F0S
 | | Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl)but-1-ynyl]-6-methylpyrimidine | | Descriptor: | 5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase | | Authors: | Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N. | | Deposit date: | 2008-10-25 | | Release date: | 2009-10-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystallographic Complexes of Wildtype and Mutant MRSA DHFR Reveal Interactions for Lead Design
To be Published
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3WZE
 | | KDR in complex with ligand sorafenib | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-{4-[({[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]AMINO}CARBONYL)AMINO]PHENOXY}-N-METHYLPYRIDINE-2-CARBOXAMIDE, ACETATE ION, ... | | Authors: | Okamoto, K, Ikemori_Kawada, M, Inoue, A, Matsui, J. | | Deposit date: | 2014-09-24 | | Release date: | 2015-05-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Distinct binding mode of multikinase inhibitor lenvatinib revealed by biochemical characterization.
ACS MED.CHEM.LETT., 6, 2015
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3UXV
 | | Crystal Structure of 7-cyano-7-deazaguanine reductase, QueF from Vibrio cholerae complexed with NADP and PreQ | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, GUANINE, ... | | Authors: | Kim, Y, Zhou, M, Gu, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-12-05 | | Release date: | 2011-12-28 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Crystal Structure of 7-cyano-7-deazaguanine reductase, QueF from Vibrio cholerae complexed with NADP and PreQ
To be Published, 2012
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7KXA
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1BW9
 | | PHENYLALANINE DEHYDROGENASE STRUCTURE IN TERNARY COMPLEX WITH NAD+ AND PHENYLPYRUVATE | | Descriptor: | 1,2-ETHANEDIOL, 3-PHENYLPYRUVIC ACID, ISOPROPYL ALCOHOL, ... | | Authors: | Vanhooke, J.L, Thoden, J.B, Brunhuber, N.M.W, Blanchard, J.L, Holden, H.M. | | Deposit date: | 1998-10-01 | | Release date: | 1999-05-18 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Phenylalanine dehydrogenase from Rhodococcus sp. M4: high-resolution X-ray analyses of inhibitory ternary complexes reveal key features in the oxidative deamination mechanism.
Biochemistry, 38, 1999
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3IWK
 | | Crystal structure of aminoaldehyde dehydrogenase 1 from Pisum sativum (PsAMADH1) | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Aminoaldehyde dehydrogenase, GLYCEROL, ... | | Authors: | Kopecny, D, Morera, S, Briozzo, P. | | Deposit date: | 2009-09-02 | | Release date: | 2010-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and functional characterization of plant aminoaldehyde dehydrogenase from Pisum sativum with a broad specificity for natural and synthetic aminoaldehydes.
J.Mol.Biol., 396, 2010
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