6F29
 
 | | Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2-Amino-2-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.6A | | Descriptor: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2017-11-23 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation.
J. Med. Chem., 61, 2018
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7AOP
 | | Structure of NUDT15 in complex with inhibitor TH8321 | | Descriptor: | 2-azanyl-9-cyclohexyl-8-(2-methoxyphenyl)-3~{H}-purine-6-thione, MAGNESIUM ION, Nucleotide triphosphate diphosphatase NUDT15 | | Authors: | Rehling, D, Zhang, S.M, Helleday, T, Stenmark, P. | | Deposit date: | 2020-10-14 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | NUDT15-mediated hydrolysis limits the efficacy of anti-HCMV drug ganciclovir.
Cell Chem Biol, 28, 2021
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6F2P
 | | Structure of Paenibacillus xanthan lyase to 2.6 A resolution | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Lo Leggio, L, Kadziola, A. | | Deposit date: | 2017-11-27 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure and Dynamics of a Promiscuous Xanthan Lyase from Paenibacillus nanensis and the Design of Variants with Increased Stability and Activity.
Cell Chem Biol, 26, 2019
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7AYV
 | | X-ray crystallographic structure of (6-4)photolyase from Drosophila melanogaster at cryogenic temperature | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, RE11660p, ... | | Authors: | Cellini, A, Wahlgren, W.Y, Henry, L, Westenhoff, S. | | Deposit date: | 2020-11-13 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The three-dimensional structure of Drosophila melanogaster (6-4) photolyase at room temperature.
Acta Crystallogr D Struct Biol, 77, 2021
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7AI3
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7AI2
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6EYM
 | | Neutron crystal structure of perdeuterated galectin-3C in complex with lactose | | Descriptor: | Galectin-3, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Manzoni, F, Coates, L, Blakeley, M.P, Oksanen, E, Logan, D.T. | | Deposit date: | 2017-11-13 | | Release date: | 2018-09-12 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | Cite: | Elucidation of Hydrogen Bonding Patterns in Ligand-Free, Lactose- and Glycerol-Bound Galectin-3C by Neutron Crystallography to Guide Drug Design.
J. Med. Chem., 61, 2018
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6F6Y
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6F28
 | | Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2'-Amino-2'-carboxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.4A | | Descriptor: | (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2017-11-23 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation.
J. Med. Chem., 61, 2018
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6ZPE
 | | Nonstructural protein 10 (nsp10) from SARS CoV-2 | | Descriptor: | CHLORIDE ION, GLYCEROL, Replicase polyprotein 1ab, ... | | Authors: | Fisher, S.Z, Kozielski, F. | | Deposit date: | 2020-07-08 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal Structure of Non-Structural Protein 10 from Severe Acute Respiratory Syndrome Coronavirus-2.
Int J Mol Sci, 21, 2020
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6FJJ
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6FJI
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7A7B
 | | Bacillithiol Disulfide Reductase Bdr (YpdA) from Staphylococcus aureus | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, YpdA family putative bacillithiol disulfide reductase Bdr | | Authors: | Hammerstad, M, Hersleth, H.-P. | | Deposit date: | 2020-08-27 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Crystal Structures of Bacillithiol Disulfide Reductase Bdr (YpdA) Provide Structural and Functional Insight into a New Type of FAD-Containing NADPH-Dependent Oxidoreductase.
Biochemistry, 59, 2020
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6FSD
 | | Mus musculus acetylcholinesterase in complex with 2-(4-Biphenylyloxy)-N-[3-(1-piperidinyl)propyl]-acetamide hydrochloride (10) | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, 2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide, ... | | Authors: | Knutsson, S, Engdahl, C, Kumari, R, Kindahl, T, Forsgren, N, Lindgren, C, Kitur, S, Kamau, L, Ekstrom, F, Linusson, A. | | Deposit date: | 2018-02-19 | | Release date: | 2018-10-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.
J.Med.Chem., 61, 2018
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6GCE
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7B9L
 | | MEK1 in complex with compound 23 | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Kack, H, Oster, L. | | Deposit date: | 2020-12-14 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment-Based Discovery of Novel Allosteric MEK1 Binders.
Acs Med.Chem.Lett., 12, 2021
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7APR
 | | Bacillithiol Disulfide Reductase Bdr (YpdA) from Staphylococcus aureus | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, YpdA family putative bacillithiol disulfide reductase Bdr | | Authors: | Hammerstad, M, Hersleth, H.-P. | | Deposit date: | 2020-10-19 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The Crystal Structures of Bacillithiol Disulfide Reductase Bdr (YpdA) Provide Structural and Functional Insight into a New Type of FAD-Containing NADPH-Dependent Oxidoreductase.
Biochemistry, 59, 2020
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7B7H
 | | The glucuronoyl esterase OtCE15A R268A variant from Opitutus terrae in complex with, and covalently linked to, D-glucuronate | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCINE, ... | | Authors: | Mazurkewich, S, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2020-12-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanism and biomass association of glucuronoyl esterase: an alpha / beta hydrolase with potential in biomass conversion.
Nat Commun, 13, 2022
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6GHO
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7B2U
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1 | | Descriptor: | (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-11-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7B5Z
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6 | | Descriptor: | 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-12-07 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7B77
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8 | | Descriptor: | 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-12-09 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7AU4
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3 | | Descriptor: | (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2020-11-02 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7B2J
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5 | | Descriptor: | 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Talibov, V.O. | | Deposit date: | 2020-11-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7BAX
 | | Crystal structure of LYS11 ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LysM type receptor kinase | | Authors: | Laursen, M, Cheng, J, Gysel, K, Blaise, M, Andersen, K.R. | | Deposit date: | 2020-12-16 | | Release date: | 2021-11-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Kinetic proofreading of lipochitooligosaccharides determines signal activation of symbiotic plant receptors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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