6B5I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6b5i by Molmil](/molmil-images/mine/6b5i) | |
1X8T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1x8t by Molmil](/molmil-images/mine/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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1x8r by Molmil](/molmil-images/mine/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
|
|
1YBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ybg by Molmil](/molmil-images/mine/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
|
|
1RYW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ryw by Molmil](/molmil-images/mine/1ryw) | C115S MurA liganded with reaction products | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | Authors: | Eschenburg, S, Schonbrunn, E. | Deposit date: | 2003-12-22 | Release date: | 2004-11-09 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Evidence That the Fosfomycin Target Cys115 in UDP-N-acetylglucosamine Enolpyruvyl Transferase (MurA) Is Essential for Product Release. J.Biol.Chem., 280, 2005
|
|
1Q3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q3g by Molmil](/molmil-images/mine/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
|
|
1Q36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1q36 by Molmil](/molmil-images/mine/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
|
|
7REM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rem by Molmil](/molmil-images/mine/7rem) | |
7REK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rek by Molmil](/molmil-images/mine/7rek) | |
7REL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rel by Molmil](/molmil-images/mine/7rel) | |
7REE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ree by Molmil](/molmil-images/mine/7ree) | |
7RN6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rn6 by Molmil](/molmil-images/mine/7rn6) | |
5F63
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f63 by Molmil](/molmil-images/mine/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
|
|
5F62
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f62 by Molmil](/molmil-images/mine/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
|
|
5F5Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f5z by Molmil](/molmil-images/mine/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
|
|
5F60
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f60 by Molmil](/molmil-images/mine/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
|
|
5F61
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f61 by Molmil](/molmil-images/mine/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
|
|
4DED
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ded by Molmil](/molmil-images/mine/4ded) | Aurora A in complex with YL1-038-21 | Descriptor: | 1,2-ETHANEDIOL, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-01-20 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
|
|
4DEE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dee by Molmil](/molmil-images/mine/4dee) | Aurora A in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-01-20 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
|
|
4DEA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dea by Molmil](/molmil-images/mine/4dea) | Aurora A in complex with YL1-038-18 | Descriptor: | 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-01-20 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
|
|
4DEB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4deb by Molmil](/molmil-images/mine/4deb) | Aurora A in complex with RK2-17-01 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2012-01-20 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
|
|
7S4T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s4t by Molmil](/molmil-images/mine/7s4t) | Crystal structure of CDK2 liganded with compound EF2252 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-09 | Release date: | 2022-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
|
|
7T36
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t36 by Molmil](/molmil-images/mine/7t36) | |
7T2I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t2i by Molmil](/molmil-images/mine/7t2i) | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588 | Descriptor: | 1,2-ETHANEDIOL, 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine, DIMETHYL SULFOXIDE, ... | Authors: | Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-12-04 | Release date: | 2022-01-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588 To Be Published
|
|
2PQ9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pq9 by Molmil](/molmil-images/mine/2pq9) | E. coli 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, FORMIC ACID | 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 (1.6 Å) | Cite: | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
|
|