7ONT
 
 | | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONR
 | | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | | Descriptor: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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8WCT
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4XT9
 | | RORgamma (263-509) complexed with GSK2435341A and SRC2 | | Descriptor: | LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN, N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide, Nuclear receptor ROR-gamma, ... | | Authors: | Wang, Y, Ma, Y. | | Deposit date: | 2015-01-23 | | Release date: | 2015-08-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent ROR gamma t inverse agonists
Bioorg.Med.Chem., 23, 2015
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8ITE
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4HND
 | | Crystal structure of the catalytic domain of Selenomethionine substituted human PI4KIIalpha in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 4-kinase type 2-alpha | | Authors: | Zhou, Q, Zhai, Y, Zhang, K, Chen, C, Sun, F. | | Deposit date: | 2012-10-19 | | Release date: | 2014-04-09 | | Last modified: | 2016-12-28 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Molecular insights into the membrane-associated phosphatidylinositol 4-kinase II alpha.
Nat Commun, 5, 2014
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4HNE
 | | Crystal structure of the catalytic domain of human type II alpha Phosphatidylinositol 4-kinase (PI4KIIalpha) in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Phosphatidylinositol 4-kinase type 2-alpha | | Authors: | Zhou, Q, Zhai, Y, Zhang, K, Chen, C, Sun, F. | | Deposit date: | 2012-10-19 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Molecular insights into the membrane-associated phosphatidylinositol 4-kinase II alpha.
Nat Commun, 5, 2014
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8XAI
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3J1P
 | | Atomic model of rabbit hemorrhagic disease virus | | Descriptor: | Major capsid protein VP60 | | Authors: | Wang, X, Liu, Y, Sun, F. | | Deposit date: | 2012-04-09 | | Release date: | 2013-01-30 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | Atomic model of rabbit hemorrhagic disease virus by cryo-electron microscopy and crystallography.
Plos Pathog., 9, 2013
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8YLC
 | | The crystal structure of PDE4D with Amentoflavone | | Descriptor: | 3',5'-cyclic-AMP phosphodiesterase 4D, 8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Huang, Y.-Y, Luo, H.-B. | | Deposit date: | 2024-03-06 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.30003715 Å) | | Cite: | Discovery of amentoflavone as a natural PDE4 inhibitor with anti-fibrotic effects
Chin.Chem.Lett., 2024
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6AZY
 | | Crystal structure of Hsp104 R328M/R757M mutant from Calcarisporiella thermophila | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Heat shock protein Hsp104 | | Authors: | Michalska, K, Bigelow, L, Hatzos-Skintges, C, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2017-09-13 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure of Calcarisporiella thermophila Hsp104 Disaggregase that Antagonizes Diverse Proteotoxic Misfolding Events.
Structure, 27, 2019
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6UIB
 | | Crystal structure of IL23 bound to peptide 23-652 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-12 subunit beta, Interleukin-23 subunit alpha, ... | | Authors: | Durbin, J.D, Wang, J, Afshar, S. | | Deposit date: | 2019-09-30 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Integration of phage and yeast display platforms: A reliable and cost effective approach for binning of peptides as displayed on-phage.
Plos One, 15, 2020
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2HW2
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7YPN
 | | Crystal structure of transaminase CC1012 mutant M9 complexed with PLP | | Descriptor: | 1,2-ETHANEDIOL, Aspartate aminotransferase family protein, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yang, L, Wang, H, Wei, D. | | Deposit date: | 2022-08-03 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Mechanism-Guided Computational Design of omega-Transaminase by Reprograming of High-Energy-Barrier Steps.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7YPM
 | | Crystal structure of transaminase CC1012 complexed with PLP and L-alanine | | Descriptor: | 1,2-ETHANEDIOL, ALANINE, Aspartate aminotransferase family protein, ... | | Authors: | Yang, L, Wang, H, Wei, D. | | Deposit date: | 2022-08-03 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Mechanism-Guided Computational Design of omega-Transaminase by Reprograming of High-Energy-Barrier Steps.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7QUW
 | | CVB3-3Cpro in complex with inhibitor MG-78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C | | Authors: | Zhang, L, Hilgenfeld, R. | | Deposit date: | 2022-01-19 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QUB
 | | EV-A71-3Cpro in complex with inhibitor MG78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-01-17 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QL8
 | | SARS-COV2 Main Protease in complex with inhibitor MG78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.807 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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1X92
 | | CRYSTAL STRUCTURE OF PSEUDOMONAS AERUGINOSA PHOSPHOHEPTOSE ISOMERASE IN COMPLEX WITH REACTION PRODUCT D-GLYCERO-D-MANNOPYRANOSE-7-PHOSPHATE | | Descriptor: | 7-O-phosphono-D-glycero-alpha-D-manno-heptopyranose, PHOSPHOHEPTOSE ISOMERASE | | Authors: | Walker, J.R, Evdokimova, E, Kudritska, M, Joachimiak, A, Edwards, A, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2004-08-19 | | Release date: | 2004-10-26 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and function of sedoheptulose-7-phosphate isomerase, a critical enzyme for lipopolysaccharide biosynthesis and a target for antibiotic adjuvants.
J.Biol.Chem., 283, 2008
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3L1V
 | | Crystal structure of GmhB from E. coli in complex with calcium and phosphate. | | Descriptor: | CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, PHOSPHATE ION, ... | | Authors: | Sugiman-Marangos, S.N, Junop, M.S. | | Deposit date: | 2009-12-14 | | Release date: | 2010-01-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Structural and kinetic characterization of the LPS biosynthetic enzyme D-alpha,beta-D-heptose-1,7-bisphosphate phosphatase (GmhB) from Escherichia coli.
Biochemistry, 49, 2010
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5N0L
 | | The structure of the cofactor binding GAF domain of the nutrient sensor CodY from Clostridium difficile | | Descriptor: | GTP-sensing transcriptional pleiotropic repressor CodY, ISOLEUCINE | | Authors: | Levdikov, V.M, Blagova, E.V, Wilkinson, A.J, Sonenshein, A.L. | | Deposit date: | 2017-02-03 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Impact of CodY protein on metabolism, sporulation and virulence in Clostridioides difficile ribotype 027.
Plos One, 14, 2019
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3L1U
 | | Crystal structure of Calcium-bound GmhB from E. coli. | | Descriptor: | CALCIUM ION, D,D-heptose 1,7-bisphosphate phosphatase, ZINC ION | | Authors: | Sugiman-Marangos, S.N, Junop, M.S. | | Deposit date: | 2009-12-14 | | Release date: | 2010-01-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and kinetic characterization of the LPS biosynthetic enzyme D-alpha,beta-D-heptose-1,7-bisphosphate phosphatase (GmhB) from Escherichia coli.
Biochemistry, 49, 2010
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8TXC
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8TX1
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8TXB
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