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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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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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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8FUP
 | | Bromodomain of CBP liganded with BMS-536924 and CCS-1477 | | 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, (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one, 1,2-ETHANEDIOL, ... | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2023-01-18 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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8FXN
 | | Bromodomain of CBP liganded with iCBP7 | | Descriptor: | 1,2-ETHANEDIOL, CREB-binding protein, tert-butyl {(1R,4s)-4-[(5M)-2-[(2S)-1-(3-tert-butylphenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-1-yl]cyclohexyl}carbamate | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2023-01-25 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Group 3 medulloblastoma transcriptional networks are sensitive to EP300/CBP bromodomain inhibition
To be published
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1G6T
 | | STRUCTURE OF EPSP SYNTHASE LIGANDED WITH SHIKIMATE-3-PHOSPHATE | | Descriptor: | EPSP SYNTHASE, FORMIC ACID, PHOSPHATE ION, ... | | Authors: | Schonbrunn, E, Eschenburg, S, Shuttleworth, W, Schloss, J.V, Amrhein, N, Evans, J.N.S, Kabsch, W. | | Deposit date: | 2000-11-07 | | Release date: | 2001-02-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Interaction of the herbicide glyphosate with its target enzyme 5-enolpyruvylshikimate 3-phosphate synthase in atomic detail.
Proc.Natl.Acad.Sci.USA, 98, 2001
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1G6S
 | | STRUCTURE OF EPSP SYNTHASE LIGANDED WITH SHIKIMATE-3-PHOSPHATE AND GLYPHOSATE | | Descriptor: | EPSP SYNTHASE, FORMIC ACID, GLYPHOSATE, ... | | Authors: | Schonbrunn, E, Eschenburg, S, Shuttleworth, W, Schloss, J.V, Amrhein, N, Evans, J.N.S, Kabsch, W. | | Deposit date: | 2000-11-07 | | Release date: | 2001-02-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Interaction of the herbicide glyphosate with its target enzyme 5-enolpyruvylshikimate 3-phosphate synthase in atomic detail.
Proc.Natl.Acad.Sci.USA, 98, 2001
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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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3R9O
 | | CDK2 in complex with inhibitor RC-2-143 | | Descriptor: | 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-25 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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3RK9
 | | CDK2 in complex with inhibitor RC-2-74 | | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-04-17 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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3R8L
 | | CDK2 in complex with inhibitor L3-4 | | Descriptor: | (5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3R8P
 | | CDK2 in complex with inhibitor NSK-MC1-6 | | Descriptor: | (5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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3RMF
 | | CDK2 in complex with inhibitor RC-2-33 | | Descriptor: | 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-04-20 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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3R9N
 | | CDK2 in complex with inhibitor RC-2-21 | | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-25 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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