3KW0
 
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2R6S
 | | Crystal structure of Gab protein | | Descriptor: | BICINE, FE (II) ION, GLYCEROL, ... | | Authors: | Lohkamp, B, Dobritzsch, D. | | Deposit date: | 2007-09-06 | | Release date: | 2008-06-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A mixture of fortunes: the curious determination of the structure of Escherichia coli BL21 Gab protein.
Acta Crystallogr.,Sect.D, 64, 2008
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5C04
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7NW2
 | | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor.
Cell Chem Biol, 28, 2021
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3FSJ
 | | Crystal structure of benzoylformate decarboxylase in complex with the inhibitor MBP | | Descriptor: | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(S)-hydroxy[(R)-hydroxy(methoxy)phosphoryl]phenylmethyl}-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium, Benzoylformate decarboxylase, CALCIUM ION | | Authors: | Brandt, G.S, Kenyon, G.L, McLeish, M.J, Jordan, F, Petsko, G.A, Ringe, D. | | Deposit date: | 2009-01-09 | | Release date: | 2009-01-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Snapshot of a reaction intermediate: analysis of benzoylformate decarboxylase in complex with a benzoylphosphonate inhibitor.
Biochemistry, 48, 2009
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5VET
 | | PHOSPHOLIPASE A2, RE-REFINEMENT OF THE PDB STRUCTURE 1JQ8 WITHOUT THE PUTATIVE COMPLEXED OLIGOPEPTIDE | | Descriptor: | Phospholipase A2 VRV-PL-VIIIa | | Authors: | Wlodawer, A, Dauter, Z, Minor, W, Stanfield, R, Porebski, P, Jaskolski, M, Pozharski, E, Weichenberger, C.X, Rupp, B. | | Deposit date: | 2017-04-05 | | Release date: | 2018-06-20 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Detect, correct, retract: How to manage incorrect structural models.
FEBS J., 285, 2018
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5D2A
 | | Bifunctional dendrimers | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, Fucose-binding lectin, ... | | Authors: | Michaud, G, Visini, R, Stocker, A, Darbre, T, Reymond, J.L. | | Deposit date: | 2015-08-05 | | Release date: | 2016-02-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.134 Å) | | Cite: | Overcoming antibiotic resistance inPseudomonas aeruginosabiofilms using glycopeptide dendrimers.
Chem Sci, 7, 2016
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5E2I
 | | Acetylcholinesterase Methylene Blue no PEG | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, DECAMETHONIUM ION, ... | | Authors: | Dym, O. | | Deposit date: | 2015-10-01 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex.
Protein Sci., 25, 2016
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3SOI
 | | Crystallographic structure of Bacillus licheniformis beta-lactamase W210F/W229F/W251F at 1.73 angstrom resolution | | Descriptor: | Beta-lactamase, CITRIC ACID | | Authors: | Acierno, J.P, Capaldi, S, Risso, V.A, Monaco, H.L, Ermacora, M.R. | | Deposit date: | 2011-06-30 | | Release date: | 2011-12-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.729 Å) | | Cite: | X-ray evidence of a native state with increased compactness populated by tryptophan-less B. licheniformis beta-lactamase.
Protein Sci., 21, 2012
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3HHJ
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5E4T
 | | Acetylcholinesterase Methylene Blue with PEG | | Descriptor: | 1,2-ETHANEDIOL, 3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM, Acetylcholinesterase, ... | | Authors: | Dym, O. | | Deposit date: | 2015-10-07 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex.
Protein Sci., 25, 2016
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3TPP
 | | Crystal structure of BACE1 complexed with an inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE, ... | | Authors: | Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. | | Deposit date: | 2011-09-08 | | Release date: | 2011-11-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations
Acta Crystallogr.,Sect.D, 68, 2012
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5NPU
 | | Inferred ancestral pyruvate decarboxylase | | Descriptor: | ANC27, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Buddrus, L, Crennell, S.J, Leak, D.J, Danson, M.J, Andrews, E.S.V, Arcus, V.L. | | Deposit date: | 2017-04-19 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Crystal structure of an inferred ancestral bacterial pyruvate decarboxylase.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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8PND
 | | The ES3 intermediate of hydroxymethylbilane synthase R167Q variant | | Descriptor: | 1,2-ETHANEDIOL, 3-[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-5-[[4-(2-hydroxy-2-oxoethyl)-3-(3-hydroxy-3-oxopropyl)-5-methyl-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-1~{H}-pyrrol-2-yl]methyl]-1~{H}-pyrrol-3-yl]propanoic acid, GLYCEROL, ... | | Authors: | Saeter, M.C, Bustad, H.J, Laitaoja, M, Janis, J, Martinez, A, Aarsand, A.K, Kallio, J.P. | | Deposit date: | 2023-06-30 | | Release date: | 2023-11-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | One ring closer to a closure: the crystal structure of the ES 3 hydroxymethylbilane synthase intermediate.
Febs J., 291, 2024
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7A5U
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4NKK
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5O2E
 | | Crystal structure of NDM-1 in complex with hydrolyzed cefuroxime - new refinement | | Descriptor: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | | Deposit date: | 2017-05-20 | | Release date: | 2018-12-26 | | Last modified: | 2023-02-22 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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5O2F
 | | Crystal structure of NDM-1 in complex with hydrolyzed ampicillin - new refinement | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | | Deposit date: | 2017-05-20 | | Release date: | 2018-12-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A close look onto structural models and primary ligands of metallo-beta-lactamases.
Drug Resist. Updat., 40, 2018
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7AXZ
 | | Ku70/80 complex apo form | | Descriptor: | X-ray repair cross-complementing protein 5, X-ray repair cross-complementing protein 6 | | Authors: | Hnizda, A, Tesina, P, Novak, P, Blundell, T.L. | | Deposit date: | 2020-11-10 | | Release date: | 2021-02-10 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | SAP domain forms a flexible part of DNA aperture in Ku70/80.
Febs J., 288, 2021
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7B73
 | | Insight into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2. | | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, GLYCEROL, Short-chain dehydrogenase/reductase SDR | | Authors: | Wessel, J, Petrillo, G, Estevez, M, Bosh, S, Seeger, M, Dijkman, W.P, Hidalgo, A, Uson, I, Osuna, S, Schallmey, A. | | Deposit date: | 2020-12-09 | | Release date: | 2021-04-07 | | Last modified: | 2021-08-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Insights into the molecular determinants of thermal stability in halohydrin dehalogenase HheD2.
Febs J., 288, 2021
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5OR4
 | | Crystal structure of Aspergillus oryzae catechol oxidase in deoxy-form | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COPPER (II) ION, ... | | Authors: | Hakulinen, N, Penttinen, L, Rutanen, C, Rouvinen, J. | | Deposit date: | 2017-08-15 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.445 Å) | | Cite: | A new crystal form of Aspergillus oryzae catechol oxidase and evaluation of copper site structures in coupled binuclear copper enzymes.
PLoS ONE, 13, 2018
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8RD6
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1LKA
 | | Porcine Pancreatic Elastase/Ca-Complex | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Weiss, M.S, Panjikar, S, Nowak, E, Tucker, P.A. | | Deposit date: | 2002-04-24 | | Release date: | 2002-08-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Metal binding to porcine pancreatic elastase: calcium or not calcium.
Acta Crystallogr.,Sect.D, 58, 2002
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1LKB
 | | Porcine Pancreatic Elastase/Na-Complex | | Descriptor: | CHLORIDE ION, Elastase 1, SODIUM ION, ... | | Authors: | Weiss, M.S, Panjikar, S, Nowak, E, Tucker, P.A. | | Deposit date: | 2002-04-24 | | Release date: | 2002-08-28 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Metal binding to porcine pancreatic elastase: calcium or not calcium.
Acta Crystallogr.,Sect.D, 58, 2002
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7BR9
 | | Crystal structure of mus musculus IRG1 | | Descriptor: | Cis-aconitate decarboxylase | | Authors: | Park, H.H, Chun, H.L. | | Deposit date: | 2020-03-27 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | The crystal structure of mouse IRG1 suggests that cis-aconitate decarboxylase has an open and closed conformation.
Plos One, 15, 2020
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