7R9C
 
 | | Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ... | | Authors: | Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7MLR
 | | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1- yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (DW34) | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{5-[6-(3,5-dimethylphenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ... | | Authors: | Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
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7MLQ
 | | X-ray crystal structure of human BRD4(D1) in complex with 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine (compound 26) | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine, Bromodomain-containing protein 4, ... | | Authors: | Cui, H, Johnson, J.A, Vail, N.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
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7MLS
 | | X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) | | Descriptor: | 1,2-ETHANEDIOL, 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine, Bromodomain-containing protein 4, ... | | Authors: | Cui, H, Johnson, J.A, Zahid, H, Buchholz, C.R, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity.
J.Med.Chem., 64, 2021
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7RXS
 | | Crystal of BRD4(D1) with 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7RXT
 | | Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | | Descriptor: | 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7RXR
 | | Crystal Structure of BRD4(D1) with 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine | | Descriptor: | 1,2-ETHANEDIOL, 4-[4-(4-bromophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2021-08-23 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7OYF
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7OYH
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7OY3
 | | Crystal structure of depupylase Dop in complex with phosphorylated Pup and ADP | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Cui, H. | | Deposit date: | 2021-06-23 | | Release date: | 2021-12-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
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7OXY
 | | Crystal structure of depupylase Dop in complex with Pup and AMP-PCP | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cui, H. | | Deposit date: | 2021-06-23 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
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7OXV
 | | Crystal structure of depupylase Dop in the Dop-loop-inserted state | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Depupylase, ... | | Authors: | Cui, H. | | Deposit date: | 2021-06-23 | | Release date: | 2021-12-01 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.394 Å) | | Cite: | Structures of prokaryotic ubiquitin-like protein Pup in complex with depupylase Dop reveal the mechanism of catalytic phosphate formation.
Nat Commun, 12, 2021
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6TZW
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5D8M
 | | Crystal structure of the metagenomic carboxyl esterase MGS0156 | | Descriptor: | Metagenomic carboxyl esterase MGS0156 | | Authors: | Cui, H, Nocek, B, Tchigvintsev, A, Popovic, A, Savchenko, A, Joachimiak, A, Yakunin, A. | | Deposit date: | 2015-08-17 | | Release date: | 2016-10-05 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of esterase (MGS0156)
To Be Published
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8HY0
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8HXZ
 | | Cryo-EM structure of Eaf3 CHD in complex with nucleosome | | Descriptor: | Chromatin modification-related protein EAF3, DNA (352-MER), Histone H2A, ... | | Authors: | Cui, H, Wang, H. | | Deposit date: | 2023-01-05 | | Release date: | 2023-09-27 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure of histone deacetylase complex Rpd3S bound to nucleosome.
Nat.Struct.Mol.Biol., 30, 2023
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8HXX
 | | Cryo-EM structure of the histone deacetylase complex Rpd3S | | Descriptor: | Chromatin modification-related protein EAF3, Histone H3, Histone deacetylase RPD3, ... | | Authors: | Cui, H, Wang, H. | | Deposit date: | 2023-01-05 | | Release date: | 2023-09-27 | | Last modified: | 2023-12-27 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure of histone deacetylase complex Rpd3S bound to nucleosome.
Nat.Struct.Mol.Biol., 30, 2023
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8HXY
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4EVU
 | | Crystal structure of C-terminal domain of putative periplasmic protein ydgH from S. enterica | | Descriptor: | CHLORIDE ION, Putative periplasmic protein ydgH, SULFATE ION | | Authors: | Michalska, K, Cui, H, Xu, X, Brown, R.N, Cort, J.R, Heffron, F, Nakayasu, E.S, Savchenko, A, Adkins, J.N, Joachimiak, A, Program for the Characterization of Secreted Effector Proteins (PCSEP), Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2012-04-26 | | Release date: | 2012-05-30 | | Last modified: | 2014-07-30 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structural and Functional Characterization of DUF1471 Domains of Salmonella Proteins SrfN, YdgH/SssB, and YahO.
Plos One, 9, 2014
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4EW5
 | | C-terminal domain of inner membrane protein CigR from Salmonella enterica. | | Descriptor: | 1,2-ETHANEDIOL, CigR Protein | | Authors: | Osipiuk, J, Xu, X, Cui, H, Brown, R.N, Cort, J.R, Heffron, F, Nakayasu, E.S, Niemann, G.S, Merkley, E.D, Savchenko, A, Adkins, J.N, Joachimiak, A, Midwest Center for Structural Genomics (MCSG), Program for the Characterization of Secreted Effector Proteins (PCSEP) | | Deposit date: | 2012-04-26 | | Release date: | 2012-05-23 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | C-terminal domain of inner membrane protein CigR from Salmonella enterica.
To be Published
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4ZMH
 | | Crystal structure of a five-domain GH115 alpha-Glucuronidase from the Marine Bacterium Saccharophagus degradans 2-40T | | Descriptor: | ACETATE ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Nocek, B, Cui, H, Wang, W, Savchenko, A. | | Deposit date: | 2015-05-04 | | Release date: | 2016-05-04 | | Last modified: | 2016-07-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Biochemical and Structural Characterization of a Five-domain GH115 alpha-Glucuronidase from the Marine Bacterium Saccharophagus degradans 2-40T.
J.Biol.Chem., 291, 2016
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3FBU
 | | The crystal structure of the acetyltransferase (GNAT family) from Bacillus anthracis | | Descriptor: | Acetyltransferase, GNAT family, COENZYME A | | Authors: | Zhang, R, Xu, X, Cui, H, Savchenko, A, Edwards, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-11-19 | | Release date: | 2008-12-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The crystal structure of the acetyltransferase (GNAT family) from Bacillus anthracis
To be Published
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4NO6
 | | yCP in complex with Z-Leu-Leu-Leu-vinylsulfone | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide, Probable proteasome subunit alpha type-7, ... | | Authors: | Stein, M.L, Cui, H, Beck, P, Dubiella, C, Voss, C, Krueger, A, Schmidt, B, Groll, M. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NO1
 | | yCP in complex with Z-Leu-Leu-Leu-B(OH)2 | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide, Probable proteasome subunit alpha type-7, ... | | Authors: | Stein, M.L, Cui, H, Beck, P, Dubiella, C, Voss, C, Krueger, A, Schmidt, B, Groll, M. | | Deposit date: | 2013-11-19 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NNN
 | | yCP in complex with MG132 | | Descriptor: | MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide, Probable proteasome subunit alpha type-7, ... | | Authors: | Stein, M.L, Cui, H, Beck, P, Dubiella, C, Voss, C, Krueger, A, Schmidt, B, Groll, M. | | Deposit date: | 2013-11-18 | | Release date: | 2014-02-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Systematic Comparison of Peptidic Proteasome Inhibitors Highlights the alpha-Ketoamide Electrophile as an Auspicious Reversible Lead Motif.
Angew.Chem.Int.Ed.Engl., 53, 2014
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