5N3N
 
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule [(2R)-2,4-dihydroxy-4-oxobutyl]-trimethylazanium | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CARNITINE, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.224 Å) | | Cite: | A crystallographic fragment study with cAMP-dependent protein kinase A
To be Published
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8CKK
 | | Semaphorin-5A TSR 3-4 domains in complex with nitrate | | Descriptor: | NITRATE ION, Semaphorin-5A, alpha-D-mannopyranose | | Authors: | Nagy, G.N, Duman, R, Harlos, K, El Omari, K, Wagner, A, Jones, E.Y. | | Deposit date: | 2023-02-15 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Semaphorin-5A TSR 3-4 domains in complex with nitrate
To Be Published
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7SVM
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-2 | | Descriptor: | (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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5MZL
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7SVN
 | | DPP9 IN COMPLEX WITH LIGAND ICeD-1 | | Descriptor: | (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 9 | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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7SVO
 | | DPP8 IN COMPLEX WITH LIGAND ICeD-1 | | Descriptor: | (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile, Dipeptidyl peptidase 8, trimethylamine oxide | | Authors: | Lammens, A, Hollenstein, K, Klein, D.J. | | Deposit date: | 2021-11-19 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Acs Chem.Biol., 17, 2022
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8F98
 | | Compound 8 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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5MYO
 | | Structure of Pyroglutamate-Abeta-specific Fab c#6 in complex with human Abeta-pE3-12-PEGb | | Descriptor: | Amyloid beta A4 protein, Fab c#6 heavy chain, Fab c#6 light chain, ... | | Authors: | Parthier, C, Piechotta, A, Stubbs, M.T. | | Deposit date: | 2017-01-27 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structural and functional analyses of pyroglutamate-amyloid-beta-specific antibodies as a basis for Alzheimer immunotherapy.
J. Biol. Chem., 292, 2017
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7QRW
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5N0M
 | | hPAD4 crystal complex with BB-F-amidine | | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, SULFATE ION, ... | | Authors: | Beaumont, E, Kerry, P, Thompson, P, Muth, A, Subramanian, V, Nagar, M, Srinath, H, Clancy, K, Parelkar, S. | | Deposit date: | 2017-02-03 | | Release date: | 2017-05-24 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Development of a Selective Inhibitor of Protein Arginine Deiminase 2.
J. Med. Chem., 60, 2017
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8F96
 | | Compound 3 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-23 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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8PJG
 | | F11 TCR in complex with Human Leukocyte Antigen class II allotype DR1 presenting P11T->R modified influenza A virus haemagglutinin (HA)306-318 PKYVKQNTLKLAR | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, HLA class II histocompatibility antigen, ... | | Authors: | MacLachlan, B.J, Wall, A, Greenshields-Watson, A.L, Cole, D.K, Rizkallah, P.J, Godkin, A.J. | | Deposit date: | 2023-06-23 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | A targeted single mutation in influenza A virus universal epitope transforms immunogenicity and protective immunity via CD4 + T cell activation.
Cell Rep, 43, 2024
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8F78
 | | Compound 1 bound to procaspase-6 | | Descriptor: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, CHLORIDE ION, Procaspase-6 | | Authors: | Fan, P, Zhao, Y, Renslo, A.R, Arkin, M.R. | | Deposit date: | 2022-11-18 | | Release date: | 2023-12-13 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Systematic Study of Heteroarene Stacking Using a Congeneric Set of Molecular Glues for Procaspase-6.
J.Med.Chem., 66, 2023
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6V4W
 | | The crystal structure of a beta-lactamase from Chitinophaga pinensis DSM 2588 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, Beta-lactamase, ... | | Authors: | Tan, K, Welk, L, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2019-12-02 | | Release date: | 2019-12-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | The crystal structure of a beta-lactamase from Chitinophaga pinensis DSM 2588
To Be Published
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8TBU
 | | Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator Compound 12 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one, MANGANESE (II) ION, ... | | Authors: | Jin, L, Padyana, A. | | Deposit date: | 2023-06-29 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Chemmedchem, 19, 2024
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6N5F
 | | Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 3 | | Descriptor: | Epoxide hydrolase TrEH, N-(8-amino-8-oxooctyl)nonanamide | | Authors: | Oliveira, G.S, Adriani, P.P, Ribeiro, J.A, Morisseau, C, Hammock, B.D, Dias, M.V, Chambergo, F.S. | | Deposit date: | 2018-11-21 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors.
Int. J. Biol. Macromol., 129, 2019
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6YA3
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8TBS
 | | Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator AG-946 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one, MANGANESE (II) ION, ... | | Authors: | Jin, L, Padyana, A. | | Deposit date: | 2023-06-29 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Chemmedchem, 19, 2024
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5JGH
 | | Crystal structure of the mitochondrial DNA packaging protein Abf2p in complex with DNA at 2.6 Angstrom resolution | | Descriptor: | ACETATE ION, ARS-binding factor 2, mitochondrial, ... | | Authors: | Chakraborty, A, Lyonnais, S, Sola, M. | | Deposit date: | 2016-04-20 | | Release date: | 2017-02-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | DNA structure directs positioning of the mitochondrial genome packaging protein Abf2p.
Nucleic Acids Res., 45, 2017
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7BRY
 | | Bovine Pancreatic Trypsin with 6-Methoxytryptamine (Room Temperature) | | Descriptor: | 2-(6-methoxy-1H-indol-3-yl)ethanamine, CALCIUM ION, Cationic trypsin, ... | | Authors: | Maeki, M, Ito, S, Takeda, R, Funakubo, T, Ueno, G, Ishida, A, Tani, H, Yamamoto, M, Tokeshi, M. | | Deposit date: | 2020-03-30 | | Release date: | 2020-08-26 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Room-temperature crystallography using a microfluidic protein crystal array device and its application to protein-ligand complex structure analysis.
Chem Sci, 11, 2020
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6YA4
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8A3H
 | | Cellobiose-derived imidazole complex of the endoglucanase cel5A from Bacillus agaradhaerens at 0.97 A resolution | | Descriptor: | (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside, ACETATE ION, GLYCEROL, ... | | Authors: | Varrot, A, Schulein, M, Pipelier, M, Vasella, A, Davies, G.J. | | Deposit date: | 1999-01-20 | | Release date: | 2000-01-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Lateral Protonation of a Glycosidase Inhibitor. Structure of the Bacillus agaradhaerens Cel5A in Complex with a Cellobiose-Derived Imidazole at 0.97 A Resolution
J.Am.Chem.Soc., 121, 1999
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5N3J
 | | cAMP-dependent Protein Kinase A from Cricetulus griseus in complex with fragment like molecule 4-Nitrobenzoic acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-NITROBENZOIC ACID, DIMETHYL SULFOXIDE, ... | | Authors: | Siefker, C, Heine, A, Klebe, G. | | Deposit date: | 2017-02-08 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Fragment Binding to Kinase Hinge: If Charge Distribution and Local pK a Shifts Mislead Popular Bioisosterism Concepts.
Angew.Chem.Int.Ed.Engl., 2020
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821P
 | | THREE-DIMENSIONAL STRUCTURES AND PROPERTIES OF A TRANSFORMING AND A NONTRANSFORMING GLYCINE-12 MUTANT OF P21H-RAS | | Descriptor: | C-H-RAS P21 PROTEIN, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | | Authors: | Scheidig, A.J, Krengel, U, Pai, E.F, Kabsch, W, Wittinghofer, A, Goody, R.S. | | Deposit date: | 1993-03-29 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Three-dimensional structures and properties of a transforming and a nontransforming glycine-12 mutant of p21H-ras.
Biochemistry, 32, 1993
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5N41
 | | Archaeal DNA polymerase holoenzyme - SSO6202 at 1.35 Ang resolution | | Descriptor: | 1,2-ETHANEDIOL, PolB1 Binding Protein 2 | | Authors: | Yan, J, Beattie, T.R, Rojas, A.L, Schermerhorn, K, Gristwood, T, Trinidad, J.C, Albers, S.V, Roversi, P, Gardner, A.F, Abrescia, N.G.A, Bell, S.D. | | Deposit date: | 2017-02-09 | | Release date: | 2017-05-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.351 Å) | | Cite: | Identification and characterization of a heterotrimeric archaeal DNA polymerase holoenzyme.
Nat Commun, 8, 2017
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