8B1N
 
 | | Crystal structure of TrmD-Tm1570 from Calditerrivibrio nitroreducens in complex with S-adenosyl-L-methionine | | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Kluza, A, Lewandowska, I, Augustyniak, R, Sulkowska, J. | | Deposit date: | 2022-09-10 | | Release date: | 2022-09-28 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Are there double knots in proteins? Prediction and in vitro verification based on TrmD-Tm1570 fusion from C. nitroreducens.
Front Mol Biosci, 10, 2023
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8RI0
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8BYH
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6TTO
 | | N-terminally truncated hyoscyamine 6-hydroxylase (tH6H) in complex with 2-oxoglutarate | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, FORMIC ACID, ... | | Authors: | Kluza, A, Mrugala, B, Porebski, P.J, Kurpiewska, K, Niedzialkowska, E, Weiss, M.S, Borowski, T. | | Deposit date: | 2019-12-29 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Regioselectivity of hyoscyamine 6 beta-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations.
Dalton Trans, 49, 2020
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6TTM
 | | Hyoscyamine 6-hydroxylase in complex with N-oxalylglycine and hyoscyamine | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Hyoscyamine 6 beta-hydroxylase, ... | | Authors: | Kluza, A, Kurpiewska, K, Mrugala, B, Porebski, P.J, Niedzialkowska, E, Minor, W, Borowski, T. | | Deposit date: | 2019-12-29 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Regioselectivity of hyoscyamine 6 beta-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations.
Dalton Trans, 49, 2020
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6TTN
 | | N-terminally truncated hyoscyamine 6-hydroxylase (tH6H) in complex with N-oxalylglycine and hyoscyamine | | Descriptor: | 1,2-ETHANEDIOL, Hyoscyamine 6 beta-hydroxylase, N-OXALYLGLYCINE, ... | | Authors: | Kluza, A, Mrugala, B, Porebski, P.J, Kurpiewska, K, Niedzialkowska, E, Weiss, M.S, Borowski, T. | | Deposit date: | 2019-12-29 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Regioselectivity of hyoscyamine 6 beta-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations.
Dalton Trans, 49, 2020
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5O9W
 | | Thebaine 6-O-demethylase (T6ODM) from Papaver somniferum in complex with 2-oxoglutarate | | Descriptor: | 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kluza, A, Niedzialkowska, E, Kurpiewska, K, Porebski, P.J, Borowski, T. | | Deposit date: | 2017-06-20 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway.
J. Struct. Biol., 202, 2018
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5O7Y
 | | Thebaine 6-O-demethylase (T6ODM) from Papaver somniferum in complex with succinate | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NICKEL (II) ION, ... | | Authors: | Kluza, A, Niedzialkowska, E, Kurpiewska, K, Porebski, P.J, Borowski, T. | | Deposit date: | 2017-06-10 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway.
J. Struct. Biol., 202, 2018
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2M4V
 | | Mycobacterium tuberculosis RNA polymerase binding protein A (RbpA) and its interactions with sigma factors | | Descriptor: | Putative uncharacterized protein | | Authors: | Bortoluzzi, A, Muskett, F.W, Waters, L.C, Addis, P.W, Rieck, B, Munder, T, Schleier, S, Forti, F, Ghisotti, D, Carr, M.D, O'Hare, H.M. | | Deposit date: | 2013-02-11 | | Release date: | 2013-04-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Mycobacterium tuberculosis RNA polymerase-binding protein A (RbpA) and its interactions with sigma factors.
J.Biol.Chem., 288, 2013
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5XZE
 | | Mouse cGAS bound to the inhibitor RU332 | | Descriptor: | (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | | Deposit date: | 2017-07-12 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.177 Å) | | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
Nat Commun, 8, 2017
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5XZG
 | | Mouse cGAS bound to the inhibitor RU521 | | Descriptor: | 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | | Deposit date: | 2017-07-12 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.828 Å) | | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
Nat Commun, 8, 2017
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5XZB
 | | Mouse cGAS bound to the inhibitor RU365 | | Descriptor: | (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | | Deposit date: | 2017-07-12 | | Release date: | 2017-08-09 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice.
Nat Commun, 8, 2017
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5LWP
 | | Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists | | Descriptor: | 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Ouvry, G, Bouix-Peter, C, Ciesielski, F, Chantalat, L, Christin, O, Comino, C, Duvert, D, Feret, C, Harris, C.S, Luzy, A.-P, Musicki, B, Orfila, D, Pascau, J, Parnet, V, Perrin, A, Pierre, R, Raffin, C, Rival, Y, Taquet, N, Thoreau, E, Hennequin, L.F. | | Deposit date: | 2016-09-19 | | Release date: | 2016-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of phenoxyindazoles and phenylthioindazoles as ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 26, 2016
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6GVF
 | | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine | | Descriptor: | 5-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | | Deposit date: | 2018-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6GVH
 | | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-4-chloro-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | | Descriptor: | 5-(6-azanyl-4-chloranyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | | Deposit date: | 2018-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6GVI
 | | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | | Descriptor: | 3-(2-azanyl-1,3-benzoxazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidine-4,6-diamine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | | Deposit date: | 2018-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6GVG
 | | Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine | | Descriptor: | 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Ouvry, G, Aurelly, M, Bonnary, L, Borde, E, Bouix-Peter, C, Chantalat, L, Clary, L, Defoin-Platel, C, Deret, S, Forissier, M, Harris, C.S, Isabet, T, Lamy, L, Luzy, A.P, Pascau, J, Soulet, C, Taddei, A, Taquet, N, Tomas, L, Thoreau, E, Varvier, E, Vial, E, Hennequin, L.F. | | Deposit date: | 2018-06-21 | | Release date: | 2019-10-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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7LVY
 | | Crystal Structure of Tetur04g02350 | | Descriptor: | UDP-glycosyltransferase 203A2, URIDINE-5'-DIPHOSPHATE, beta-D-glucopyranose | | Authors: | Danehsian, L, Kluza, A, Dermauw, W, Wybouw, N, Van Leeuwen, T, Chruszcz, M. | | Deposit date: | 2021-02-26 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of Tetur04g02350
To Be Published
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6FAP
 | | Crystal structure of human BAZ2A PHD zinc finger in complex with Fr23 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | | Deposit date: | 2017-12-16 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach.
ACS Chem. Biol., 13, 2018
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6F6R
 | | Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide | | Descriptor: | (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION | | Authors: | Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. | | Deposit date: | 2017-12-06 | | Release date: | 2018-05-02 | | Last modified: | 2018-05-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
J. Med. Chem., 61, 2018
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6FKP
 | | Crystal structure of BAZ2A PHD zinc finger in complex with H3 10-mer AA mutant peptide | | Descriptor: | ALA-ARG-THR-ALA-ALA-THR-ALA-ARG, Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, ... | | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | | Deposit date: | 2018-01-24 | | Release date: | 2018-03-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach.
ACS Chem. Biol., 13, 2018
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6FI0
 | | Crystal structure of BAZ2A PHD zinc finger in complex with Fr 19 | | Descriptor: | 2-azanyl-1-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl)ethanone, Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, ... | | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | | Deposit date: | 2018-01-16 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach.
ACS Chem. Biol., 13, 2018
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6FHQ
 | | Crystal structure of human BAZ2B PHD zinc finger in complex with Fr 21 | | Descriptor: | 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide, Bromodomain adjacent to zinc finger domain protein 2B, ZINC ION | | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | | Deposit date: | 2018-01-15 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach.
ACS Chem. Biol., 13, 2018
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6FHU
 | | Crystal structure of BAZ2A PHD zinc finger in complex with H3 3-mer peptide | | Descriptor: | ALA-ARG-TAM, Bromodomain adjacent to zinc finger domain protein 2A, GLYCEROL, ... | | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | | Deposit date: | 2018-01-15 | | Release date: | 2018-03-21 | | Last modified: | 2018-05-02 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach.
ACS Chem. Biol., 13, 2018
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6FI1
 | | Crystal structure of human BAZ2B PHD zinc finger in complex with Fr23 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, ZINC ION, ~{N}-(4-aminophenyl)-2-azanyl-ethanamide | | Authors: | Amato, A, Lucas, X, Bortoluzzi, A, Wright, D, Ciulli, A. | | Deposit date: | 2018-01-16 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach.
ACS Chem. Biol., 13, 2018
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