8GA2
 
 | | Bromodomain of CBP liganded with inhibitor iCBP5 | | Descriptor: | (6S)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}-1-phenylpiperidin-2-one, 1,2-ETHANEDIOL, CREB-binding protein | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2023-02-22 | | Release date: | 2024-02-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Group 3 medulloblastoma transcriptional networks collapse under domain specific EP300/CBP inhibition.
Nat Commun, 15, 2024
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3JZP
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8SV9
 | | Crystal structure of ULK1 kinase domain with inhibitor MR-2088 | | Descriptor: | (4P)-4-[(2P)-2-(1,2,5,6-tetrahydropyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide, 1,2-ETHANEDIOL, SULFATE ION, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-05-15 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of potent and selective ULK1/2 inhibitors based on 7-azaindole scaffold with favorable in vivo properties.
Eur.J.Med.Chem., 266, 2024
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3LTH
 | | E. cloacae MurA dead-end complex with UNAG and fosfomycin | | Descriptor: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | | Authors: | Schonbrunn, E. | | Deposit date: | 2010-02-15 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) .
Biochemistry, 49, 2010
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3KQA
 | | MurA dead-end complex with terreic acid | | Descriptor: | (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione, CALCIUM ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | | Authors: | Schonbrunn, E. | | Deposit date: | 2009-11-17 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) .
Biochemistry, 49, 2010
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3KR6
 | | MurA dead-end complex with fosfomycin | | Descriptor: | UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, [(1R)-1-hydroxypropyl]phosphonic acid | | Authors: | Schonbrunn, E. | | Deposit date: | 2009-11-17 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The fungal product terreic acid is a covalent inhibitor of the bacterial cell wall biosynthetic enzyme UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) .
Biochemistry, 49, 2010
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3KQJ
 | | MurA binary complex with UDP-N-acetylglucosamine | | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | | Authors: | Schonbrunn, E. | | Deposit date: | 2009-11-17 | | Release date: | 2010-04-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Natural Product Antibiotic Terreic Acid is a Mechanism-Based Inhibitor of the Bacterial Enzyme MurA in vitro but not in vivo.
To be Published
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1EYN
 | | Structure of mura liganded with the extrinsic fluorescence probe ANS | | Descriptor: | 8-ANILINO-1-NAPHTHALENE SULFONATE, GLYCEROL, UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE | | Authors: | Schonbrunn, E, Eschenburg, S, Luger, K, Kabsch, W, Amrhein, N. | | Deposit date: | 2000-05-07 | | Release date: | 2000-06-09 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for the interaction of the fluorescence probe 8-anilino-1-naphthalene sulfonate (ANS) with the antibiotic target MurA.
Proc.Natl.Acad.Sci.USA, 97, 2000
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8FOW
 | | Ternary complex of CDK2 with small molecule ligands TW8672 and Dinaciclib | | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-01-03 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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8FP5
 | | CDK2 liganded with ATP and Mg2+ | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cyclin-dependent kinase 2, ... | | Authors: | Schonbrunn, E, Sun, L. | | Deposit date: | 2023-01-04 | | Release date: | 2023-05-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding.
Nat Commun, 14, 2023
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8FP0
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3FJX
 | | E. coli EPSP synthase (T97I) liganded with S3P | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE | | Authors: | Schonbrunn, E. | | Deposit date: | 2008-12-15 | | Release date: | 2009-02-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
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3FJZ
 | | E. coli EPSP synthase (T97I) liganded with S3P and glyphosate | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, N-(phosphonomethyl)glycine, ... | | Authors: | Schonbrunn, E. | | Deposit date: | 2008-12-15 | | Release date: | 2009-02-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
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3FK1
 | | E. coli EPSP synthase (TIPS mutation) liganded with S3P and glyphosate | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, N-(phosphonomethyl)glycine, ... | | Authors: | Schonbrunn, E. | | Deposit date: | 2008-12-15 | | Release date: | 2009-02-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
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1DLG
 | | CRYSTAL STRUCTURE OF THE C115S ENTEROBACTER CLOACAE MURA IN THE UN-LIGANDED STATE | | Descriptor: | CYCLOHEXYLAMMONIUM ION, PHOSPHATE ION, UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYL TRANSFERASE MURA | | Authors: | Schonbrunn, E, Eschenburg, S, Krekel, F, Luger, K, Amrhein, N. | | Deposit date: | 1999-12-09 | | Release date: | 2000-04-12 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Role of the loop containing residue 115 in the induced-fit mechanism of the bacterial cell wall biosynthetic enzyme MurA.
Biochemistry, 39, 2000
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2QFQ
 | | E. coli EPSP synthase Pro101Leu liganded with S3P | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE | | Authors: | Schonbrunn, E, Healy-Fried, M.L. | | Deposit date: | 2007-06-27 | | Release date: | 2007-10-02 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of glyphosate tolerance resulting from mutations of Pro101 in Escherichia coli 5-enolpyruvylshikimate-3-phosphate synthase.
J.Biol.Chem., 282, 2007
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3FK0
 | | E. coli EPSP synthase (TIPS mutation) liganded with S3P | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE | | Authors: | Schonbrunn, E. | | Deposit date: | 2008-12-15 | | Release date: | 2009-02-17 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural Basis of Glyphosate Resistance Resulting from the Double Mutation Thr97 -> Ile and Pro101 -> Ser in 5-Enolpyruvylshikimate-3-phosphate Synthase from Escherichia coli.
J.Biol.Chem., 284, 2009
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7UTY
 | | First bromodomain of BRD4 liganded with compound 2c | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2022-04-28 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
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7UUU
 | | First bromodomain of BRDT liganded with compound 2c | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | | Authors: | Schonbrunn, E, Chan, A. | | Deposit date: | 2022-04-29 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | 1,4-Dihydropyridinebutyrolactone-derived ring-opened ester and amide analogs targeting BET bromodomains.
Arch Pharm, 355, 2022
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7UGF
 | | First bromodomain of BRD4 liganded with BMS-536924 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-24 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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7UG1
 | | CDK2 liganded with para chloro ANS | | Descriptor: | 1,2-ETHANEDIOL, 8-(4-chloroanilino)naphthalene-1-sulfonic acid, Cyclin-dependent kinase 2, ... | | Authors: | Schonbrunn, E, Martin, M. | | Deposit date: | 2022-03-23 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Allosteric inhibitors of CDK2
To Be Published
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7UG5
 | | Second bromodomain of BRD3 liganded with BMS-536924 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 3 | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-23 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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7UGE
 | | Bromodomain of CBP liganded with BMS-536924 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, Histone acetyltransferase | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-24 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.004 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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7UGI
 | | Bromodomain of EP300 liganded with BMS-536924 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-24 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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7UGL
 | | Bromodomain of CBP liganded with BMS-536924 and SGC-CBP30 | | Descriptor: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole, Histone acetyltransferase | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2022-03-24 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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