7S95
 
 | | Room-temperature Human Hsp90a-NTD bound to adenine | | Descriptor: | ADENINE, Heat shock protein HSP 90-alpha | | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7S8Y
 | |
7S9G
 | | Room-temperature Human Hsp90a-NTD bound to BIIB021 | | Descriptor: | 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7S8Z
 | |
7S9I
 | | Room-temperature Human Hsp90a-NTD bound to EC144 | | Descriptor: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha | | Authors: | Stachowski, T.R, Vanarotti, M, Fischer, M. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7S99
 | | Room-temperature Human Hsp90a-NTD bound to N6M | | Descriptor: | Heat shock protein HSP 90-alpha, N-METHYL-9H-PURIN-6-AMINE | | Authors: | Stachowski, T.R, Vanarotti, M, Lopez, K, Fischer, M. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7S9H
 | | Cryogenic Human Hsp90a-NTD bound to EC144 | | Descriptor: | 5-{2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methylpent-4-yn-2 -ol, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Stachowski, T.R, Vanarotti, M, Seetharaman, J, Fischer, M. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Water Networks Repopulate Protein-Ligand Interfaces with Temperature.
Angew.Chem.Int.Ed.Engl., 61, 2022
|
|
7RMD
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide, Bromodomain-containing protein 4 | | Authors: | Stachowski, T.R, Fischer, M. | | Deposit date: | 2021-07-27 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors.
Eur.J.Med.Chem., 251, 2023
|
|
7RN2
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SJ001010551-2 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide, Bromodomain-containing protein 4 | | Authors: | Stachowski, T.R, Fischer, M. | | Deposit date: | 2021-07-28 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | From PROTAC to inhibitor: Structure-guided discovery of potent and orally bioavailable BET inhibitors.
Eur.J.Med.Chem., 251, 2023
|
|
2B99
 | | Crystal Structure of an archaeal pentameric riboflavin synthase Complex with a Substrate analog inhibitor | | Descriptor: | 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE, Riboflavin synthase | | Authors: | Ramsperger, A, Augustin, M, Schott, A.K, Gerhardt, S, Krojer, T, Eisenreich, W, Illarionov, B, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2005-10-11 | | Release date: | 2005-11-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications
J.Biol.Chem., 281, 2006
|
|
2B98
 | | Crystal Structure of an archaeal pentameric riboflavin synthase | | Descriptor: | Riboflavin synthase | | Authors: | Ramsperger, A, Augustin, M, Schott, A.K, Gerhardt, S, Krojer, T, Eisenreich, W, Illarionov, B, Cushman, M, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2005-10-11 | | Release date: | 2005-11-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of an Archaeal Pentameric Riboflavin Synthase in Complex with a Substrate Analog Inhibitor: stereochemical implications
J.Biol.Chem., 281, 2006
|
|
2A58
 | | Structure of 6,7-Dimethyl-8-ribityllumazine synthase from Schizosaccharomyces pombe mutant W27Y with bound riboflavin | | Descriptor: | 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION, RIBOFLAVIN | | Authors: | Koch, M, Breithaupt, C, Gerhardt, S, Haase, I, Weber, S, Cushman, M, Huber, R, Bacher, A, Fischer, M. | | Deposit date: | 2005-06-30 | | Release date: | 2005-07-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis of charge transfer complex formation by riboflavin bound to 6,7-dimethyl-8-ribityllumazine synthase
Eur.J.Biochem., 271, 2004
|
|
2A57
 | | Structure of 6,7-Dimthyl-8-ribityllumazine synthase from Schizosaccharomyces pombe mutant W27Y with bound ligand 6-carboxyethyl-7-oxo-8-ribityllumazine | | Descriptor: | 3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID, 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION | | Authors: | Koch, M, Breithaupt, C, Gerhardt, S, Haase, I, Weber, S, Cushman, M, Huber, R, Bacher, A, Fischer, M. | | Deposit date: | 2005-06-30 | | Release date: | 2005-07-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural basis of charge transfer complex formation by riboflavin bound to 6,7-dimethyl-8-ribityllumazine synthase
Eur.J.Biochem., 271, 2004
|
|
2A59
 | | Structure of 6,7-Dimethyl-8-ribityllumazine synthase from Schizosaccharomyces pombe mutant W27Y with bound ligand 5-nitroso-6-ribitylamino-2,4(1H,3H)-pyrimidinedione | | Descriptor: | 5-NITROSO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE, 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION | | Authors: | Koch, M, Breithaupt, C, Gerhardt, S, Haase, I, Weber, S, Cushman, M, Huber, R, Bacher, A, Fischer, M. | | Deposit date: | 2005-06-30 | | Release date: | 2005-07-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of charge transfer complex formation by riboflavin bound to 6,7-dimethyl-8-ribityllumazine synthase
Eur.J.Biochem., 271, 2004
|
|
1SEP
 | | MOUSE SEPIAPTERIN REDUCTASE COMPLEXED WITH NADP AND SEPIAPTERIN | | Descriptor: | BIOPTERIN, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SEPIAPTERIN REDUCTASE | | Authors: | Auerbach, G, Herrmann, A, Guetlich, M, Fischer, M, Jacob, U, Bacher, A, Huber, R. | | Deposit date: | 1997-05-23 | | Release date: | 1999-01-13 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The 1.25 A crystal structure of sepiapterin reductase reveals its binding mode to pterins and brain neurotransmitters.
EMBO J., 16, 1997
|
|
1NQW
 | | Crystal Structure of Lumazine Synthase from Aquifex aeolicus in Complex with Inhibitor: 5-(6-D-ribitylamino-2,4(1H,3H)pyrimidinedione-5-yl)-1-pentyl-phosphonic acid | | Descriptor: | 5-(6-D-RIBITYLAMINO-2,4(1H,3H)PYRIMIDINEDIONE-5-YL) PENTYL-1-PHOSPHONIC ACID, 6,7-dimethyl-8-ribityllumazine synthase | | Authors: | Zhang, X, Meining, W, Cushman, M, Haase, I, Fischer, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2003-01-23 | | Release date: | 2004-01-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A structure-based model of the reaction catalyzed by lumazine synthase from Aquifex aeolicus.
J.Mol.Biol., 328, 2003
|
|
1NQX
 | | Crystal Structure of Lumazine Synthase from Aquifex aeolicus in Complex with Inhibitor: 3-(7-hydroxy-8-ribityllumazine-6-yl)propionic acid | | Descriptor: | 3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID, 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION | | Authors: | Zhang, X, Meining, W, Cushman, M, Haase, I, Fischer, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2003-01-23 | | Release date: | 2004-01-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A structure-based model of the reaction catalyzed by lumazine synthase from Aquifex aeolicus.
J.Mol.Biol., 328, 2003
|
|
1NQU
 | | Crystal Structure of Lumazine Synthase from Aquifex aeolicus in Complex with Inhibitor: 6,7-dioxo-5H-8-ribitylaminolumazine | | Descriptor: | 6,7-DIOXO-5H-8-RIBITYLAMINOLUMAZINE, 6,7-dimethyl-8-ribityllumazine synthase, PHOSPHATE ION | | Authors: | Zhang, X, Meining, W, Cushman, M, Haase, I, Fischer, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2003-01-23 | | Release date: | 2004-01-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A structure-based model of the reaction catalyzed by lumazine synthase from Aquifex aeolicus.
J.Mol.Biol., 328, 2003
|
|
2C92
 | | LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) PENTANE 1 PHOSPHATE | | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE, ... | | Authors: | Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2005-12-09 | | Release date: | 2006-12-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
|
|
2C9B
 | | Lumazine Synthase from Mycobacterium tuberculosus Bound to 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL), 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, ... | | Authors: | Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2005-12-09 | | Release date: | 2006-12-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
|
|
2C94
 | | LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 difluoropentane-1- PHOSPHATE | | Descriptor: | 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1,1 DIFLUOROPENTANE-1-PHOSPHATE, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, POTASSIUM ION | | Authors: | Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2005-12-09 | | Release date: | 2006-12-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
|
|
2C97
 | | LUMAZINE SYNTHASE FROM MYCOBACTERIUM TUBERCULOSIS BOUND TO 4-(6- chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl phosphate | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, ... | | Authors: | Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2005-12-09 | | Release date: | 2006-12-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
|
|
2C9D
 | | Lumazine Synthase from Mycobacterium tuberculosis Bound to 3-(1,3,7- TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL)HEXANE 1-PHOSPHATE | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL ) HEXANE 1-PHOSPHATE, 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE, ... | | Authors: | Morgunova, E, Illarionov, B, Jin, G, Haase, I, Fischer, M, Cushman, M, Bacher, A, Ladenstein, R. | | Deposit date: | 2005-12-09 | | Release date: | 2006-12-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and Thermodynamic Insights Into the Binding Mode of Five Novel Inhibitors of Lumazine Synthase from Mycobacterium Tuberculosis.
FEBS J., 273, 2006
|
|
1R2K
 | | Crystal structure of MoaB from Escherichia coli | | Descriptor: | Molybdenum cofactor biosynthesis protein B, SULFATE ION | | Authors: | Bader, G, Gomez-Ortiz, M, Haussmann, C, Bacher, A, Huber, R, Fischer, M. | | Deposit date: | 2003-09-28 | | Release date: | 2004-06-01 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the molybdenum-cofactor biosynthesis protein MoaB of Escherichia coli.
Acta Crystallogr.,Sect.D, 60, 2004
|
|
5MRN
 | | Arabidopsis thaliana IspD Glu258Ala Mutant | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ... | | Authors: | Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F. | | Deposit date: | 2016-12-23 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
|
|
