1EJC
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![BU of 1ejc by Molmil](/molmil-images/mine/1ejc) | Crystal structure of unliganded mura (type2) | Descriptor: | GLYCEROL, PHOSPHATE ION, UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYLTRANSFERASE | Authors: | Eschenburg, S, Schonbrunn, E. | Deposit date: | 2000-03-02 | Release date: | 2000-10-25 | Last modified: | 2011-07-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Comparative X-ray analysis of the un-liganded fosfomycin-target murA. Proteins, 40, 2000
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1EJD
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![BU of 1ejd by Molmil](/molmil-images/mine/1ejd) | Crystal structure of unliganded mura (type1) | Descriptor: | CYCLOHEXYLAMMONIUM ION, PHOSPHATE ION, UDP-N-ACETYLGLUCOSAMINE ENOLPYRUVYLTRANSFERASE | Authors: | Eschenburg, S, Schonbrunn, E. | Deposit date: | 2000-03-02 | Release date: | 2000-10-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Comparative X-ray analysis of the un-liganded fosfomycin-target murA. Proteins, 40, 2000
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4KCX
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![BU of 4kcx by Molmil](/molmil-images/mine/4kcx) | BRDT in complex with Dinaciclib | Descriptor: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Bromodomain testis-specific protein, CHLORIDE ION | Authors: | Martin, M.P, Schonbrunn, E. | Deposit date: | 2013-04-24 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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4KD1
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![BU of 4kd1 by Molmil](/molmil-images/mine/4kd1) | CDK2 in complex with Dinaciclib | Descriptor: | 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2 | Authors: | Martin, M.P, Schonbrunn, E. | Deposit date: | 2013-04-24 | Release date: | 2013-09-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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6PPA
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![BU of 6ppa by Molmil](/molmil-images/mine/6ppa) | Crystal structure of the unliganded bromodomain of human BRD7 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 7, PHOSPHATE ION | Authors: | Chan, A, Karim, M.R, Zhu, J, Schonbrunn, E. | Deposit date: | 2019-07-05 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
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1RYW
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![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
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7BJY
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![BU of 7bjy by Molmil](/molmil-images/mine/7bjy) | Crystal structure of the first bromodomain (BD1) of human BRDT bound to Ro3280 | Descriptor: | 1,2-ETHANEDIOL, 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, Isoform 2 of Bromodomain testis-specific protein | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | Deposit date: | 2021-01-14 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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8CZA
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![BU of 8cza by Molmil](/molmil-images/mine/8cza) | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-IV-075 | Descriptor: | 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 testis-specific protein, SODIUM ION | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2022-05-24 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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8EAD
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![BU of 8ead by Molmil](/molmil-images/mine/8ead) | |
3CRZ
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![BU of 3crz by Molmil](/molmil-images/mine/3crz) | Ferredoxin-NADP Reductase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP+ reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Han, H, Schonbrunn, E. | Deposit date: | 2008-04-08 | Release date: | 2008-10-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | X-ray crystallographic and solution state nuclear magnetic resonance spectroscopic investigations of NADP+ binding to ferredoxin NADP reductase from Pseudomonas aeruginosa Biochemistry, 47, 2008
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7MPH
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![BU of 7mph by Molmil](/molmil-images/mine/7mph) | GRB2 SH2 Domain with Compound 7 | Descriptor: | (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, ... | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-05-04 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain. Bioorg.Med.Chem.Lett., 51, 2021
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7MR7
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![BU of 7mr7 by Molmil](/molmil-images/mine/7mr7) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 | Descriptor: | 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 | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2021-05-07 | Release date: | 2022-05-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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7MR8
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![BU of 7mr8 by Molmil](/molmil-images/mine/7mr8) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2021-05-07 | Release date: | 2022-05-11 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-076 To Be Published
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7MR5
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![BU of 7mr5 by Molmil](/molmil-images/mine/7mr5) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052 | Descriptor: | 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} | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2021-05-07 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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7MRC
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![BU of 7mrc by Molmil](/molmil-images/mine/7mrc) | |
7MR6
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![BU of 7mr6 by Molmil](/molmil-images/mine/7mr6) | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-082 | Descriptor: | 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} | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2021-05-07 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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7MRD
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![BU of 7mrd by Molmil](/molmil-images/mine/7mrd) | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-II-082 | Descriptor: | 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} | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2021-05-07 | Release date: | 2022-05-18 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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7JJH
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![BU of 7jjh by Molmil](/molmil-images/mine/7jjh) | |
7JJG
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![BU of 7jjg by Molmil](/molmil-images/mine/7jjg) | |
5KDH
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![BU of 5kdh by Molmil](/molmil-images/mine/5kdh) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR | Descriptor: | (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2016-06-08 | Release date: | 2017-08-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen. J. Med. Chem., 60, 2017
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5KJ0
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![BU of 5kj0 by Molmil](/molmil-images/mine/5kj0) | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2 | Descriptor: | 1,2-ETHANEDIOL, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | Authors: | Zhu, J.-Y, Ember, S.W, Schonbrunn, E. | Deposit date: | 2016-06-17 | Release date: | 2017-08-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET. ChemMedChem, 11, 2016
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3KIN
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![BU of 3kin by Molmil](/molmil-images/mine/3kin) | KINESIN (DIMERIC) FROM RATTUS NORVEGICUS | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN | Authors: | Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E. | Deposit date: | 1997-08-25 | Release date: | 1998-10-14 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | The crystal structure of dimeric kinesin and implications for microtubule-dependent motility. Cell(Cambridge,Mass.), 91, 1997
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3PY1
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![BU of 3py1 by Molmil](/molmil-images/mine/3py1) | CDK2 ternary complex with SU9516 and ANS | Descriptor: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, ... | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PXZ
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![BU of 3pxz by Molmil](/molmil-images/mine/3pxz) | CDK2 ternary complex with JWS648 and ANS | Descriptor: | 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-10 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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3PXF
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![BU of 3pxf by Molmil](/molmil-images/mine/3pxf) | CDK2 in complex with two molecules of 8-anilino-1-naphthalene sulfonate | Descriptor: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | Deposit date: | 2010-12-09 | Release date: | 2011-02-16 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2. Acs Chem.Biol., 6, 2011
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