5MMV
 
 | | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1) | | Descriptor: | (3~{S})-3-[[(3~{S})-2-[(2~{S})-3-methyl-2-(naphthalen-2-ylcarbonylamino)butanoyl]-4-oxidanyl-2-azabicyclo[2.2.2]octan-3-yl]carbonylamino]-4-oxidanyl-butanoic acid, Caspase-1 | | Authors: | Brethon, A, Chantalat, L, Christin, O, Clary, L, Fournier, J.F, Gastreich, M, Harris, C, Pascau, J, Isabet, T, Rodeschin, V, Thoreau, E, Roche, D. | | Deposit date: | 2016-12-12 | | Release date: | 2017-12-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)
To Be Published
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7E3N
 | | Crystal structure of Isocitrate dehydrogenase D252N mutant from Trypanosoma brucei in complexed with NADP+, alpha-ketoglutarate, and ca2+ | | Descriptor: | CALCIUM ION, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP], ... | | Authors: | Arai, N, Shiba, T, Inaoka, D.K, Kita, K, Wang, X, Otani, M, Matsushiro, S, Kojima, C. | | Deposit date: | 2021-02-09 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Isocitrate dehydrogenase from Trypanosoma brucei.
To Be Published
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3I73
 | | Structural characterization for the nucleotide binding ability of subunit A with ADP of the A1AO ATP synthase | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, A-TYPE ATP SYNTHASE CATALYTIC SUBUNIT A, ... | | Authors: | Manimekalai, S.M.S, Kumar, A, Balakrishna, A.M, Gruber, G. | | Deposit date: | 2009-07-08 | | Release date: | 2010-01-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Nucleotide binding states of subunit A of the A-ATP synthase and the implication of P-loop switch in evolution.
J.Mol.Biol., 396, 2010
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306D
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5MOT
 | | Crystal structure of CK2alpha with ZT0627 bound | | Descriptor: | 4-HYDROXYBENZAMIDE, ACETATE ION, Casein kinase II subunit alpha | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5MP1
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5MVN
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5MPJ
 | | 1-(2-chloro-[1,1'-biphenyl]-4-yl)-N-methylethanamine | | Descriptor: | (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | | Authors: | Brear, P, De Fusco, C, Georgiou, K, Iegre, J, Sore, H, Hyvonen, M, Spring, D. | | Deposit date: | 2016-12-16 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066.
Bioorg. Med. Chem., 25, 2017
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5CKX
 | | Non-covalent complex of DAHP synthase and chorismate mutase from Mycobacterium tuberculosis with bound transition state analog and feedback effectors tyrosine and phenylalanine | | Descriptor: | 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Munack, S, Okvist, M, Krengel, U. | | Deposit date: | 2015-07-15 | | Release date: | 2016-03-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Remote Control by Inter-Enzyme Allostery: A Novel Paradigm for Regulation of the Shikimate Pathway.
J.Mol.Biol., 428, 2016
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5MXC
 | | Aleuria aurantia lectin (AAL) N224Q mutant in complex with alpha-methyl-L-fucoside | | Descriptor: | Fucose-specific lectin, GLYCEROL, methyl alpha-L-fucopyranoside | | Authors: | Houser, J, Kozmon, S, Romano, P.R, Wimmerova, M. | | Deposit date: | 2017-01-22 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Influence of Trp flipping on carbohydrate binding in lectins. An example on Aleuria aurantia lectin AAL.
PLoS ONE, 12, 2017
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2M8A
 | | 2'F-ANA/2'F-RNA alternated sequences | | Descriptor: | 2'F-RNA/2'F-ANA chimeric duplex | | Authors: | Martin-Pintado, N, Deleavey, G, Portella, G, Campos, R, Orozco, M, Damha, M, Gonzalez, C. | | Deposit date: | 2013-05-14 | | Release date: | 2013-11-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Backbone FCHO Hydrogen Bonds in 2'F-Substituted Nucleic Acids.
Angew.Chem.Int.Ed.Engl., 52, 2013
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5MY0
 | | KS-MAT DI-DOMAIN OF MOUSE FAS WITH MALONYL-COA | | Descriptor: | COENZYME A, Fatty acid synthase, MALONYL-COENZYME A | | Authors: | Paithankar, K.S, Rittner, A, Huu, K.V, Grininger, M. | | Deposit date: | 2017-01-25 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Characterization of the Polyspecific Transferase of Murine Type I Fatty Acid Synthase (FAS) and Implications for Polyketide Synthase (PKS) Engineering.
ACS Chem. Biol., 13, 2018
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5MXF
 | | Photorhabdus asymbiotica lectin (PHL) in complex with alpha-methyl fucoside | | Descriptor: | CHLORIDE ION, Photorhabdus asymbiotica lectin PHL, SODIUM ION, ... | | Authors: | Jancarikova, G, Houser, J, Demo, G, Wimmerova, M. | | Deposit date: | 2017-01-23 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Characterization of novel bangle lectin from Photorhabdus asymbiotica with dual sugar-binding specificity and its effect on host immunity.
PLoS Pathog., 13, 2017
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7E73
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7EMM
 | | Crystal structure of IrCp* immobilized apo-R52H-rHLFr | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Taher, M, Maity, B, Nakane, T, Abe, S, Ueno, T, Mazumdar, S. | | Deposit date: | 2021-04-14 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Controlled Uptake of an Iridium Complex inside Engineered apo-Ferritin Nanocages: Study of Structure and Catalysis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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2MGW
 | | Solution Structure of the UBA Domain of Human NBR1 | | Descriptor: | Next to BRCA1 gene 1 protein | | Authors: | Walinda, E, Morimoto, D, Sugase, K, Komatsu, M, Tochio, H, Shirakawa, M. | | Deposit date: | 2013-11-09 | | Release date: | 2014-04-09 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the ubiquitin-associated (UBA) domain of human autophagy receptor NBR1 and its interaction with ubiquitin and polyubiquitin.
J.Biol.Chem., 289, 2014
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5MS4
 | | Kallikrein-related peptidase 8 leupeptin inhibitor complex | | Descriptor: | CALCIUM ION, Kallikrein-8, LEUPEPTIN, ... | | Authors: | Debela, M, Magdolen, V, Skala, W, Bode, W, Brandstetter, H, Goettig, P. | | Deposit date: | 2016-12-30 | | Release date: | 2018-01-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural determinants of specificity and regulation of activity in the allosteric loop network of human KLK8/neuropsin.
Sci Rep, 8, 2018
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5MY2
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7EML
 | | Structure of IrCp* immobilized apo-D38H-rHLFr | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Taher, M, Maity, B, Nakane, T, Abe, S, Ueno, T, Mazumdar, S. | | Deposit date: | 2021-04-14 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Controlled Uptake of an Iridium Complex inside Engineered apo-Ferritin Nanocages: Study of Structure and Catalysis.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7E75
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4YKF
 | | Crystal Structure of the Alkylhydroperoxide Reductase subunit F (AhpF) with NADH from Escherichia coli | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alkyl hydroperoxide reductase subunit F, CADMIUM ION, ... | | Authors: | Kamariah, N, Manimekalai, M.S.S, Gruber, G, Eisenhaber, F, Eisenhaber, B. | | Deposit date: | 2015-03-04 | | Release date: | 2015-07-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystallographic and solution studies of NAD(+)- and NADH-bound alkylhydroperoxide reductase subunit F (AhpF) from Escherichia coli provide insight into sequential enzymatic steps
Biochim.Biophys.Acta, 1847, 2015
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5BZ9
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7E9U
 | | Trehalase of Arabidopsis thaliana | | Descriptor: | GLYCEROL, PHOSPHATE ION, SODIUM ION, ... | | Authors: | Taguchi, Y, Saburi, W, Yu, J, Imai, R, Yao, M, Mori, H. | | Deposit date: | 2021-03-05 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | pH-dependent alteration of substrate specificity of plant trehalase and its molecular mechanism
To Be Published
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7E9X
 | | Trehalase of Arabidopsis thaliana acid mutant -D380A | | Descriptor: | GLYCEROL, Trehalase | | Authors: | Taguchi, Y, Saburi, W, Yu, J, Imai, R, Yao, M, Mori, H. | | Deposit date: | 2021-03-05 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | pH-dependent alteration of substrate specificity of plant trehalase and its molecular mechanism
To Be Published
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5MWJ
 | | Structure Enabled Discovery of a Stapled Peptide Inhibitor to Target the Oncogenic Transcriptional Repressor TLE1 | | Descriptor: | DIMETHYL SULFOXIDE, Transducin-like enhancer protein 1, pepide inhibtor | | Authors: | McGrath, S, Tortorici, M, Vidler, L, Drouin, L, Westwood, I, Gimeson, P, Van Montfort, R, Hoelder, S. | | Deposit date: | 2017-01-18 | | Release date: | 2017-04-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Structure-Enabled Discovery of a Stapled Peptide Inhibitor to Target the Oncogenic Transcriptional Repressor TLE1.
Chemistry, 23, 2017
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