2PQB
 
 | | CP4 EPSPS liganded with (R)-difluoromethyl tetrahedral intermediate analog | | Descriptor: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase | | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | | Deposit date: | 2007-05-01 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
|
|
2PQD
 | | A100G CP4 EPSPS liganded with (R)-difluoromethyl tetrahedral reaction intermediate analog | | Descriptor: | (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase | | Authors: | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | | Deposit date: | 2007-05-01 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
|
|
1MI4
 | | Glyphosate insensitive G96A mutant EPSP synthase liganded with shikimate-3-phosphate | | Descriptor: | 5-enolpyruvylshikimate-3-phosphate synthase, FORMIC ACID, SHIKIMATE-3-PHOSPHATE | | Authors: | Eschenburg, S, Healy, M.L, Priestman, M.A, Lushington, G.H, Schonbrunn, E. | | Deposit date: | 2002-08-21 | | Release date: | 2002-12-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | How the mutation glycine96 to alanine confers glyphosate insensitivity to 5-enolpyruvyl
shikimate-3-phosphate synthase from Escherichia coli.
PLANTA, 216, 2002
|
|
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
|
|
2QDX
 | | P.Aeruginosa Fpr with FAD | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin reductase, SULFATE ION | | Authors: | Han, H, Schonbrunn, E. | | Deposit date: | 2007-06-21 | | Release date: | 2007-10-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Biochemical and Structural Characterization of Pseudomonas aeruginosa Bfd and FPR: Ferredoxin NADP(+) Reductase and Not Ferredoxin Is the Redox Partner of Heme Oxygenase under Iron-Starvation Conditions
Biochemistry, 46, 2007
|
|
5TI3
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468 | | Descriptor: | 1,2-ETHANEDIOL, 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W.J, SCHONBRUNN, E. | | Deposit date: | 2016-09-30 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI2
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936 | | Descriptor: | 1,2-ETHANEDIOL, 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W.J, SCHONBRUNN, E. | | Deposit date: | 2016-09-30 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI7
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W.J, Schonbrunn, E. | | Deposit date: | 2016-10-01 | | Release date: | 2017-08-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI6
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881 | | Descriptor: | 1,2-ETHANEDIOL, 2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W.J, Schonbrunn, E. | | Deposit date: | 2016-10-01 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.704 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI5
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880 | | Descriptor: | 1,2-ETHANEDIOL, 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W.J, Schonbrunn, E. | | Deposit date: | 2016-10-01 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
5TI4
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871 | | Descriptor: | 1,2-ETHANEDIOL, 3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4 | | Authors: | Zhu, J.-Y, Ember, S.W.J, SCHONBRUNN, E. | | Deposit date: | 2016-09-30 | | Release date: | 2017-08-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
|
|
4E7G
 | |
4E7C
 | |
4E7E
 | |
4E7D
 | |
4E7F
 | | E. cloacae C115D MurA in complex with UDP | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | | Authors: | Zhu, J.-Y, Betzi, S, Yang, Y, Schonbrunn, E. | | Deposit date: | 2012-03-16 | | Release date: | 2013-03-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Open-close transition of MurA
To be Published
|
|
4E7B
 | |
4EII
 | |
6VNB
 | | JAK2 JH1 in complex with BL2-084 | | Descriptor: | (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
|
|
6VNE
 | | JAK2 JH1 in complex with Fedratinib | | Descriptor: | N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
|
|
6VNC
 | | JAK2 JH1 in complex with BL2-096 | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
|
|
6VNG
 | | JAK2 JH1 in complex with PN2-118 | | Descriptor: | N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
|
|
6VNH
 | | JAK2 JH1 in complex with PN2-123 | | Descriptor: | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
|
|
6VNF
 | | JAK2 JH1 in complex with MA9-086 | | Descriptor: | N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
|
|
