7MRH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mrh by Molmil](/molmil-images/mine/7mrh) | |
7MRG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mrg by Molmil](/molmil-images/mine/7mrg) | |
7N42
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n42 by Molmil](/molmil-images/mine/7n42) | Crystal structure of the tandem bromodomain of human TAF1 (TAF1-T) bound to ZS1-681 | Descriptor: | 1,2-ETHANEDIOL, 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, DIMETHYL SULFOXIDE, ... | Authors: | Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-06-03 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of the tandem bromodomain of human TAF1 (TAF1-T) bound to ZS1-681 To Be Published
|
|
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
|
|
1ZCM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1zcm by Molmil](/molmil-images/mine/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
|
|
2AA9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2aa9 by Molmil](/molmil-images/mine/2aa9) | EPSP synthase liganded with shikimate | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID | Authors: | Priestman, M.A, Healy, M.L, Funke, T, Becker, A, Schonbrunn, E. | Deposit date: | 2005-07-13 | Release date: | 2006-02-14 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Molecular basis for the glyphosate-insensitivity of the reaction of 5-enolpyruvylshikimate 3-phosphate synthase with shikimate. Febs Lett., 579, 2005
|
|
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
|
|
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
|
|
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
|
|
7RWF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rwf by Molmil](/molmil-images/mine/7rwf) | Crystal structure of CDK2 in complex with TW8672 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
|
|
7S84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7s84 by Molmil](/molmil-images/mine/7s84) | Crystal structure of CDK2 liganded with compound TW8972 | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
|
|
4E7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7d by Molmil](/molmil-images/mine/4e7d) | |
4E7G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7g by Molmil](/molmil-images/mine/4e7g) | |
4E7F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7f by Molmil](/molmil-images/mine/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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7b by Molmil](/molmil-images/mine/4e7b) | |
4EII
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4eii by Molmil](/molmil-images/mine/4eii) | |
4E7E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7e by Molmil](/molmil-images/mine/4e7e) | |
4E7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4e7c by Molmil](/molmil-images/mine/4e7c) | |
2PQD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pqd by Molmil](/molmil-images/mine/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
|
|
2PQC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pqc by Molmil](/molmil-images/mine/2pqc) | CP4 EPSPS liganded with (R)-phosphonate tetrahedral reaction intermediate analog | Descriptor: | 3-phosphoshikimate 1-carboxyvinyltransferase, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC 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
|
|
2PQB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pqb by Molmil](/molmil-images/mine/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
|
|
2QDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2qdx by Molmil](/molmil-images/mine/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
|
|