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 | 分子名称: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID | 著者 | Priestman, M.A, Healy, M.L, Funke, T, Becker, A, Schonbrunn, E. | 登録日 | 2005-07-13 | 公開日 | 2006-02-14 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Molecular basis for the glyphosate-insensitivity of the reaction of 5-enolpyruvylshikimate 3-phosphate synthase with shikimate. Febs Lett., 579, 2005
|
|
3CRZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3crz by Molmil](/molmil-images/mine/3crz) | Ferredoxin-NADP Reductase | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP+ reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Han, H, Schonbrunn, E. | 登録日 | 2008-04-08 | 公開日 | 2008-10-21 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | X-ray crystallographic and solution state nuclear magnetic resonance spectroscopic investigations of NADP+ binding to ferredoxin NADP reductase from Pseudomonas aeruginosa Biochemistry, 47, 2008
|
|
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 | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-09-09 | 公開日 | 2022-09-21 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | 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 | 分子名称: | 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, ... | 著者 | Karim, M.R, Schonbrunn, E. | 登録日 | 2021-12-04 | 公開日 | 2022-01-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588 To Be Published
|
|
3UPK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3upk by Molmil](/molmil-images/mine/3upk) | E. cloacae MURA in complex with UNAG | 分子名称: | 1,2-ETHANEDIOL, TRIETHYLENE GLYCOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ... | 著者 | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | 登録日 | 2011-11-18 | 公開日 | 2012-03-07 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
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 | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-08-19 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | 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 | 分子名称: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-09-17 | 公開日 | 2022-09-28 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
|
|
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 | 分子名称: | (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 | 著者 | Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E. | 登録日 | 2007-05-01 | 公開日 | 2008-03-11 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues. Biochemistry, 46, 2007
|
|
3V8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v8s by Molmil](/molmil-images/mine/3v8s) | |
3UO4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uo4 by Molmil](/molmil-images/mine/3uo4) | Aurora A in complex with RPM1680 | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UP7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3up7 by Molmil](/molmil-images/mine/3up7) | Aurora A in complex with YL1-038-09 | 分子名称: | 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-17 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
|
|
3V5V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3v5v by Molmil](/molmil-images/mine/3v5v) | UNLIGANDED E.CLOACAE C115D MURA | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | 登録日 | 2011-12-16 | 公開日 | 2012-03-07 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
|
|
3UNK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3unk by Molmil](/molmil-images/mine/3unk) | CDK2 in complex with inhibitor YL5-083 | 分子名称: | 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | 著者 | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | 登録日 | 2011-11-15 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UNZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3unz by Molmil](/molmil-images/mine/3unz) | Aurora A in Complex with RPM1679 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uol by Molmil](/molmil-images/mine/3uol) | Aurora A in complex with SO2-162 | 分子名称: | 1,2-ETHANEDIOL, Aurora kinase A, N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uoh by Molmil](/molmil-images/mine/3uoh) | Aurora A in complex with RPM1722 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8002 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
3UOK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uok by Molmil](/molmil-images/mine/3uok) | Aurora A in complex with YL5-81-1 | 分子名称: | 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9506 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
|
|
7MPH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mph by Molmil](/molmil-images/mine/7mph) | GRB2 SH2 Domain with Compound 7 | 分子名称: | (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid, 1,2-ETHANEDIOL, Growth factor receptor-bound protein 2, ... | 著者 | Sun, L, Schonbrunn, E. | 登録日 | 2021-05-04 | 公開日 | 2021-09-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain. Bioorg.Med.Chem.Lett., 51, 2021
|
|
7MR5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mr5 by Molmil](/molmil-images/mine/7mr5) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | 著者 | Chan, A, Schonbrunn, E. | 登録日 | 2021-05-07 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
|
|
7MR7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mr7 by Molmil](/molmil-images/mine/7mr7) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain-containing protein 4 | 著者 | Chan, A, Schonbrunn, E. | 登録日 | 2021-05-07 | 公開日 | 2022-05-11 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
|
|
7MR8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mr8 by Molmil](/molmil-images/mine/7mr8) | |
7MRD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mrd by Molmil](/molmil-images/mine/7mrd) | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-082 | 分子名称: | Bromodomain testis-specific protein, N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | 著者 | Chan, A, Schonbrunn, E. | 登録日 | 2021-05-07 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
|
|
7MRC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mrc by Molmil](/molmil-images/mine/7mrc) | |
7MR6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7mr6 by Molmil](/molmil-images/mine/7mr6) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-082 | 分子名称: | Bromodomain-containing protein 4, N,N'-[(1,16-dioxo-4,7,10,13-tetraoxahexadecane-1,16-diyl)di(piperidine-1,4-diyl)]bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | 著者 | Chan, A, Schonbrunn, E. | 登録日 | 2021-05-07 | 公開日 | 2022-05-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
|
|