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: | 2024-01-10 | | 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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6FHD
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4UR7
 | | Crystal structure of keto-deoxy-D-galactarate dehydratase complexed with pyruvate | | Descriptor: | FORMIC ACID, GLYCEROL, 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: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Structure and Function of a Decarboxylating Agrobacterium Tumefaciens Keto-Deoxy-D-Galactarate Dehydratase.
Biochemistry, 53, 2014
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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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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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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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4R1E
 | | Crystal Structure of MTIP from Plasmodium falciparum in complex with a peptide-fragment chimera | | Descriptor: | 5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde, Myosin A tail domain interacting protein, Myosin-A | | Authors: | Douse, C.H, Vrielink, N, Cota, E, Tate, E.W. | | Deposit date: | 2014-08-05 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Targeting a Dynamic Protein-Protein Interaction: Fragment Screening against the Malaria Myosin A Motor Complex.
Chemmedchem, 10, 2015
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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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8C3D
 | | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, CALCIUM ION, Cathepsin K | | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | | Deposit date: | 2022-12-23 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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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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5J83
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5J84
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6TKX
 | | Carbohydrate esterase from gut microbiota | | Descriptor: | Carbohydrate esterase, SULFATE ION | | Authors: | Penttinen, L, Hakulinen, N, Master, R.E. | | Deposit date: | 2019-11-29 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.06 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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6Z9J
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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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7QKB
 | | Crystal structure of human Cathepsin L in complex with covalently bound GC376 | | Descriptor: | CHLORIDE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7QKA
 | | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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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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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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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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7QGW
 | | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Calpeptin, ... | | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | | Deposit date: | 2021-12-10 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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