8RTX
 
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8DKS
 | | IRAK4 IN COMPLEX WITH COMPOUND #3 | | Descriptor: | (1S,2S,3R,4R)-3-({2-[3-(pyrrolidine-1-carbonyl)anilino]thieno[3,2-d]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide, BETA-MERCAPTOETHANOL, Interleukin-1 receptor-associated kinase 4 | | Authors: | Chen, Y, Lin, N. | | Deposit date: | 2022-07-06 | | Release date: | 2022-08-03 | | Last modified: | 2022-08-17 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Bicyclic pyrimidine compounds as potent IRAK4 inhibitors.
Bioorg.Med.Chem.Lett., 73, 2022
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4UR8
 | | Crystal structure of keto-deoxy-D-galactarate dehydratase complexed with 2-oxoadipic acid | | Descriptor: | 2-OXOADIPIC ACID, FORMIC ACID, KETO-DEOXY-D-GALACTARATE DEHYDRATASE | | Authors: | Taberman, H, Parkkinen, T, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2014-06-26 | | Release date: | 2014-12-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Structure and Function of a Decarboxylating Agrobacterium Tumefaciens Keto-Deoxy-D-Galactarate Dehydratase.
Biochemistry, 53, 2014
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7PLD
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7PLB
 | | Caulobacter crescentus xylonolactonase with D-xylose | | Descriptor: | FE (II) ION, SULFATE ION, Smp-30/Cgr1 family protein, ... | | Authors: | Paakkonen, J, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2021-08-30 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Three-dimensional structure of xylonolactonase from Caulobacter crescentus: A mononuclear iron enzyme of the 6-bladed beta-propeller hydrolase family.
Protein Sci., 31, 2022
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7PLC
 | | Caulobacter crescentus xylonolactonase with D-xylose, P21 space group | | Descriptor: | FE (II) ION, SULFATE ION, Smp-30/Cgr1 family protein, ... | | Authors: | Paakkonen, J, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2021-08-30 | | Release date: | 2021-11-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Three-dimensional structure of xylonolactonase from Caulobacter crescentus: A mononuclear iron enzyme of the 6-bladed beta-propeller hydrolase family.
Protein Sci., 31, 2022
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8G62
 | | Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004 | | Descriptor: | 3-methoxy-5-(1-methylpiperidin-4-yl)-N-[4-(pyrrolidine-1-sulfonyl)phenyl]benzamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Osipiuk, J, Tesar, C, Endres, M, Jedrzejczak, R, Luci, D, Kales, S, Simeonov, A, Rai, G, Drayman, N, Tay, S, Oakes, S, Rosner, M, Chen, B, Dulin, N, Solway, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID), Center for Structural Biology of Infectious Diseases (CSBID) | | Deposit date: | 2023-02-14 | | Release date: | 2023-02-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Papain-Like Protease of SARS CoV-2 in complex with remodilin NCGC 390004
To Be Published
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6XYC
 | | Truncated form of carbohydrate esterase from gut microbiota | | Descriptor: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, Acetyl xylan esterase | | Authors: | Penttinen, L, Hakulinen, N, Master, E. | | Deposit date: | 2020-01-30 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Polysaccharide utilization loci-driven enzyme discovery reveals BD-FAE: a bifunctional feruloyl and acetyl xylan esterase active on complex natural xylans.
Biotechnol Biofuels, 14, 2021
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8RIJ
 | | Discovery of the first orally bioavailable ADAMTS7 inhibitor BAY-9835 | | Descriptor: | CALCIUM ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Schafer, M, Meibom, D, Wasnaire, P, Beyer, K, Broehl, A, Cancho-Grande, Y, Elowe, N, Henninger, K, Johannes, S, Jungmann, N, Krainz, T, Lindner, N, Maassen, S, MacDonald, B, Menshykau, D, Mittendorf, J, Sanchez, G, Stefan, E, Torge, A, Xing, Y, Zubov, D. | | Deposit date: | 2023-12-18 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | BAY-9835: Discovery of the First Orally Bioavailable ADAMTS7 Inhibitor.
J.Med.Chem., 67, 2024
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6NZ8
 | | Structure of carbamylated apo OXA-231 carbapenemase | | Descriptor: | Beta-lactamase OXA-231, CHLORIDE ION, SODIUM ION | | Authors: | Favaro, D.C, Llontop, E.E, Vasconcelos, F.N, Antunes, V.U, Farah, S.C, Lincopan, N. | | Deposit date: | 2019-02-13 | | Release date: | 2020-02-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Importance of the beta 5-beta 6 Loop for the Structure, Catalytic Efficiency, and Stability of Carbapenem-Hydrolyzing Class D beta-Lactamase Subfamily OXA-143.
Biochemistry, 58, 2019
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5J83
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5J84
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5J85
 | | Ser480Ala mutant of L-arabinonate dehydratase | | Descriptor: | Dihydroxyacid dehydratase/phosphogluconate dehydratase, FE2/S2 (INORGANIC) CLUSTER, MAGNESIUM ION | | Authors: | Rahman, M.M, Rouvinen, J, Hakulinen, N. | | Deposit date: | 2016-04-07 | | Release date: | 2017-06-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Crystal Structure of a Bacterial l-Arabinonate Dehydratase Contains a [2Fe-2S] Cluster.
ACS Chem. Biol., 12, 2017
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6Z9I
 | | Escherichia coli D-2-deoxyribose-5-phosphate aldolase - N21K mutant complex with reaction products | | Descriptor: | 1,2-ETHANEDIOL, Deoxyribose-phosphate aldolase, GLYCERALDEHYDE-3-PHOSPHATE, ... | | Authors: | Paakkonen, J, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2020-06-04 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Substrate specificity of 2-deoxy-D-ribose 5-phosphate aldolase (DERA) assessed by different protein engineering and machine learning methods.
Appl.Microbiol.Biotechnol., 104, 2020
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6Z9J
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6Z9H
 | | Escherichia coli D-2-deoxyribose-5-phosphate aldolase - C47V/G204A/S239D mutant | | Descriptor: | 1,2-ETHANEDIOL, Deoxyribose-phosphate aldolase, FORMIC ACID, ... | | Authors: | Paakkonen, J, Hakulinen, N, Rouvinen, J. | | Deposit date: | 2020-06-04 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Substrate specificity of 2-deoxy-D-ribose 5-phosphate aldolase (DERA) assessed by different protein engineering and machine learning methods.
Appl.Microbiol.Biotechnol., 104, 2020
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6ZSH
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6ZSI
 | | The mechanism of activation of the actin binding protein EHBP1 by Rab8 family members. | | Descriptor: | DI(HYDROXYETHYL)ETHER, EH domain-binding protein 1, MAGNESIUM ION, ... | | Authors: | Rai, A, Bleimling, N, Vetter, I.R, Goody, R.S. | | Deposit date: | 2020-07-15 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.914 Å) | | Cite: | The mechanism of activation of the actin binding protein EHBP1 by Rab8 family members.
Nat Commun, 11, 2020
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6ZSJ
 | | The mechanism of activation of the actin binding protein EHBP1 by Rab8 family members. | | Descriptor: | EH domain-binding protein 1, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | | Authors: | Rai, A, Bleimling, N, Vetter, I.R, Goody, R.S. | | Deposit date: | 2020-07-15 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The mechanism of activation of the actin binding protein EHBP1 by Rab8 family members.
Nat Commun, 11, 2020
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8QKB
 | | Crystal structure of human cathepsin L in complex with the vinyl sulfone inhibitor K777 | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-09-14 | | Release date: | 2023-09-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8PRX
 | | Crystal structure of human cathepsin L after reaction with the bound ketoamide inhibitor 13b | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-07-12 | | Release date: | 2023-08-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8OFA
 | | Crystal structure of human cathepsin L interacting with tosyl phenylalanyl chloromethyl ketone (TPCK) | | Descriptor: | 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, 4-methyl-~{N}-[(2~{S})-4-oxidanyl-3-oxidanylidene-1-phenyl-butan-2-yl]benzenesulfonamide, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Ewert, W, Reinke, P.Y.A, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-03-14 | | Release date: | 2023-11-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8OZA
 | | Human cathepsin L in complex with covalently bound CA-074 methyl ester | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cathepsin L, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Ewert, W, Reinke, P.Y.A, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-05-08 | | Release date: | 2023-07-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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7ZS7
 | | Crystal structure of human cathepsin L with covalently bound calpain inhibitor VI | | Descriptor: | (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-methyl-N-[(2S)-4-methyl-1-oxidanyl-pentan-2-yl]butanamide, ACETATE ION, Cathepsin L, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-05-06 | | Release date: | 2023-05-17 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 2024
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7ZXA
 | | Crystal structure of human cathepsin L with covalently bound aloxistatin (E-64D) | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-05-20 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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