7VQM
 
 | | GH2 beta-galacturonate AqGalA in complex with galacturonide | | Descriptor: | CHLORIDE ION, GH2 beta-galacturonate AqGalA, beta-D-galactopyranuronic acid | | Authors: | Yang, J. | | Deposit date: | 2021-10-20 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and Biochemical Basis of a Marine Bacterial Glycoside Hydrolase Family 2 beta-Glycosidase with Broad Substrate Specificity
Appl.Environ.Microbiol., 88, 2022
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8K8M
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3SS6
 | | Crystal structure of the Bacillus anthracis acetyl-CoA acetyltransferase | | Descriptor: | Acetyl-CoA acetyltransferase, POTASSIUM ION, SULFATE ION | | Authors: | Anderson, S.M, Wawrzak, Z, Onopriyenko, O, Peterson, S.N, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-07-07 | | Release date: | 2011-07-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the Bacillus anthracis acetyl-CoA acetyltransferase
TO BE PUBLISHED
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6ZND
 | | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | | Descriptor: | MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ... | | Authors: | Tresadern, G, Leonard, P.M. | | Deposit date: | 2020-07-06 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
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6L11
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 5-(2-chloranylphenoxazin-10-yl)-~{N},~{N}-diethyl-pentan-1-amine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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6ZUH
 | | Crystal Structure of Thrombin in complex with compound17 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-22 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZUW
 | | Crystal Structure of Thrombin in complex with compound40 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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3R3R
 | | Structure of the YrdA ferripyochelin binding protein from Salmonella enterica | | Descriptor: | ZINC ION, ferripyochelin binding protein | | Authors: | Anderson, S.M, Wawrzak, Z, Onopriyenko, O, Peterson, S.N, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-03-16 | | Release date: | 2011-03-30 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of the YrdA ferripyochelin binding protein from Salmonella enterica
TO BE PUBLISHED
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6ZUN
 | | Crystal Structure of Thrombin in complex with compound20a | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.793 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZUX
 | | Crystal Structure of Thrombin in complex with compound42a | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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5J16
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7A99
 | | Crystal structure of the Phe57Trp mutant of the arginine-bound form of domain 1 from TmArgBP | | Descriptor: | ACETATE ION, ARGININE, Amino acid ABC transporter, ... | | Authors: | Balasco, N, Vitagliano, L, Smaldone, G, Ruggiero, A. | | Deposit date: | 2020-09-01 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Development of a Protein Scaffold for Arginine Sensing Generated through the Dissection of the Arginine-Binding Protein from Thermotoga maritima .
Int J Mol Sci, 21, 2020
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5H2U
 | | Crystal structure of PTK6 Kinase Domain complexed with Dasatinib | | Descriptor: | GLYCEROL, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Protein-tyrosine kinase 6 | | Authors: | Thakur, M.K, Birudukota, S, Swaminathan, S, Tyagi, R, Gosu, R. | | Deposit date: | 2016-10-18 | | Release date: | 2017-01-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution
Biochem. Biophys. Res. Commun., 482, 2017
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6L14
 | | Crystal structure of Ser/Thr kinase Pim1 in complex with 10-DEBC derivatives | | Descriptor: | 2-chloranyl-10-[3-[(3~{S})-piperidin-3-yl]propyl]phenoxazine, Serine/threonine-protein kinase pim-1 | | Authors: | Zhang, W, Xie, Y, Cao, R, Huang, N, Zhou, Y. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Optimization of 10-DEBC Derivatives as Potent and Selective Pim-1 Kinase Inhibitors.
J.Chem.Inf.Model., 60, 2020
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5JMG
 | | X-ray structure of the complex between bovine pancreatic ribonuclease and pentachlorocarbonyliridate(III) (4 days of soaking) | | Descriptor: | CARBON MONOXIDE, CHLORIDE ION, IRIDIUM ION, ... | | Authors: | Caterino, M, Petruk, A.A, Vergara, A, Ferraro, G, Merlino, A. | | Deposit date: | 2016-04-29 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mapping the protein-binding sites for iridium(iii)-based CO-releasing molecules.
Dalton Trans, 45, 2016
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6ZUG
 | | Crystal Structure of Thrombin in complex with compound10 | | Descriptor: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-22 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZUU
 | | Crystal structure of Thrombin in complex with compound30 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-23 | | Release date: | 2020-10-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6ZV7
 | | Crystal Structure of Thrombin in complex with compound42b | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | Authors: | Schafer, M. | | Deposit date: | 2020-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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7VGE
 | | Structure of the PDZ deleted variant of HtrA2 protease (S306A) | | Descriptor: | Serine protease HTRA2, mitochondrial | | Authors: | Parui, A.L, Mishra, V, Bhaumik, P, Bose, K. | | Deposit date: | 2021-09-15 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (4 Å) | | Cite: | Inter-subunit crosstalk via PDZ synergistically governs allosteric activation of proapoptotic HtrA2.
Structure, 30, 2022
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8OKP
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_33 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-28 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OLI
 | | Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI_12 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-30 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
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8OMP
 | | Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI33 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},15~{R})-10,13,15-trimethyl-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-31 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
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8OLK
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8OKJ
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor AKI_12 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-28 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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8OLF
 | | Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor BS1982 | | Descriptor: | Carbonic anhydrase 2, ZINC ION, [(8~{S},9~{S},13~{S},14~{S})-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate | | Authors: | Brynda, J, Rezacova, P.M, Kudova, E. | | Deposit date: | 2023-03-30 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
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