1Q36
 
 | | EPSP synthase (Asp313Ala) liganded with tetrahedral reaction intermediate | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID, FORMIC ACID | | Authors: | Eschenburg, S, Kabsch, W, Healy, M.L, Schonbrunn, E. | | Deposit date: | 2003-07-28 | | Release date: | 2003-12-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A New View of the Mechanisms of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) and 5-Enolpyruvylshikimate-3-phosphate Synthase (AroA) Derived from X-ray Structures of Their Tetrahedral Reaction Intermediate States.
J.Biol.Chem., 278, 2003
|
|
1Q3G
 | | MurA (Asp305Ala) liganded with tetrahedral reaction intermediate | | Descriptor: | 1,2-ETHANEDIOL, 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | | Authors: | Eschenburg, S, Kabsch, W, Healy, M.L, Schonbrunn, E. | | Deposit date: | 2003-07-29 | | Release date: | 2003-12-16 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A New View of the Mechanisms of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) and 5-Enolpyruvylshikimate-3-phosphate Synthase (AroA) Derived from X-ray Structures of Their Tetrahedral Reaction Intermediate States.
J.Biol.Chem., 278, 2003
|
|
5F62
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F60
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F5Z
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-04-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F61
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
5F63
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 | | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
|
|
7LAJ
 | | Crystal structure of the first bromodomain (BD1) of human BRD2 bound to Ro3280 | | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 2 | | Authors: | Karim, M.R, Bikowitz, M, Chan, A, Schonbrunn, E. | | Deposit date: | 2021-01-06 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.854 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
7LAH
 | |
7LAU
 | | Crystal structure of the first bromodomain (BD1) of human BRD2 bound to ERK5-IN-1 | | Descriptor: | 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 2 | | Authors: | Karim, M.R, Bikowitz, M, Schonbrunn, E. | | Deposit date: | 2021-01-06 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
7LAI
 | | Crystal structure of the first bromodomain (BD1) of human BRD2 bound to BI2536 | | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 2 | | Authors: | Karim, M.R, Bikowitz, M, Schonbrunn, E. | | Deposit date: | 2021-01-06 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
7L9G
 | | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to BI2536 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 2, ... | | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | | Deposit date: | 2021-01-04 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
|
|
7LA9
 | |
7L9M
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | | Authors: | Karim, M.R, Schonbrunn, E. | | Deposit date: | 2021-01-04 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
|
|
7LL4
 | |
7LB3
 | |
7LL5
 | |
7LRK
 | | Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-093 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-16 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
|
|
7LP0
 | | Crystal structure of BPTF bromodomain in complex with inhibitor Pdy-3-077 | | Descriptor: | 1,2-ETHANEDIOL, 4-chlorol-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-11 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
|
|
7LRO
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-01-105 | | Descriptor: | 1,2-ETHANEDIOL, 5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-17 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
|
|
7LPK
 | | Crystal structure of BPTF bromodomain in complex with inhibitor HZ-03-112 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-2-methyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]pyridazin-3-one, Nucleosome-remodeling factor subunit BPTF | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2021-02-12 | | Release date: | 2022-08-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition.
J.Med.Chem., 64, 2021
|
|
1X8T
 | | EPSPS liganded with the (R)-phosphonate analog of the tetrahedral reaction intermediate | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | | Authors: | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | | Deposit date: | 2004-08-18 | | Release date: | 2005-04-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail.
Biochemistry, 44, 2005
|
|
1X8R
 | | EPSPS liganded with the (S)-phosphonate analog of the tetrahedral reaction intermediate | | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID | | Authors: | Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E. | | Deposit date: | 2004-08-18 | | Release date: | 2005-04-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail.
Biochemistry, 44, 2005
|
|
1ZCM
 | | Human calpain protease core inhibited by ZLLYCH2F | | Descriptor: | CALCIUM ION, Calpain 1, large [catalytic] subunit, ... | | Authors: | Li, Q, Hanzlik, R.P, Weaver, R.F, Schonbrunn, E. | | Deposit date: | 2005-04-12 | | Release date: | 2006-01-31 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular mode of action of a covalently inhibiting peptidomimetic on the human calpain protease core
Biochemistry, 45, 2006
|
|
1YBG
 | | MurA inhibited by a derivative of 5-sulfonoxy-anthranilic acid | | Descriptor: | N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | | Authors: | Eschenburg, S, Priestman, M.A, Abdul-Latif, F.A, Delachaume, C, Fassy, F, Schonbrunn, E. | | Deposit date: | 2004-12-20 | | Release date: | 2005-02-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A Novel Inhibitor That Suspends the Induced Fit Mechanism of UDP-N-acetylglucosamine Enolpyruvyl Transferase (MurA).
J.Biol.Chem., 280, 2005
|
|
