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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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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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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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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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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6TZW
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6WGX
 | | Cocrystal of BRD4(D1) with a selective inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine, Bromodomain-containing protein 4 | | Authors: | Johnson, J.A, Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Selective N-Terminal BET Bromodomain Inhibitors by Targeting Non-Conserved Residues and Structured Water Displacement*.
Angew.Chem.Int.Ed.Engl., 60, 2021
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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 | | Last modified: | 2024-11-06 | | 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: | 2024-10-09 | | 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: | 2024-11-06 | | 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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4MWA
 | | 1.85 Angstrom Crystal Structure of GCPE Protein from Bacillus anthracis | | Descriptor: | 4-hydroxy-3-methylbut-2-en-1-yl diphosphate synthase, CHLORIDE ION, SULFATE ION | | Authors: | Minasov, G, Wawrzak, Z, Brunzelle, J.S, Xu, X, Cui, H, Maltseva, N, Bishop, B, Kwon, K, Savchenko, A, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-09-24 | | Release date: | 2013-10-09 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 1.85 Angstrom Crystal Structure of GCPE Protein from Bacillus anthracis.
TO BE PUBLISHED
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3SVI
 | | Structure of the Pto-binding domain of HopPmaL generated by limited thermolysin digestion | | Descriptor: | CHLORIDE ION, SODIUM ION, SULFATE ION, ... | | Authors: | Singer, A.U, Stein, A, Xu, X, Cui, H, Joachimiak, A, Edwards, A.M, Savchenko, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-07-12 | | Release date: | 2011-08-10 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Analysis of HopPmaL Reveals the Presence of a Second Adaptor Domain Common to the HopAB Family of Pseudomonas syringae Type III Effectors.
Biochemistry, 51, 2012
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4RO0
 | | Crystal structure of MthK gating ring in a ligand-free form | | Descriptor: | Calcium-gated potassium channel MthK | | Authors: | Dong, W, Guo, R, Chai, H, Chen, Z, Cui, H, Ren, Z, Li, Y, Ye, S. | | Deposit date: | 2014-10-27 | | Release date: | 2015-10-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | The principle of cooperative gating in a calcium-gated K+ channel
To be Published
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6UVZ
 | | Amidohydrolase 2 from Bifidobacterium longum subsp. infantis | | Descriptor: | Amidohydrolase 2, CITRIC ACID, NONAETHYLENE GLYCOL | | Authors: | Chang, C, Xu, X, Cui, H, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2019-11-04 | | Release date: | 2020-02-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.898 Å) | | Cite: | Amidohydrolase 2 from Bifidobacterium longum subsp. infantis
To Be Published
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4RD8
 | | The crystal structure of a functionally-unknown protein from Legionella pneumophila subsp. pneumophila str. Philadelphia 1 | | Descriptor: | Uncharacterized protein | | Authors: | Tan, K, Xu, X, Cui, H, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-09-18 | | Release date: | 2014-10-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The crystal structure of a functionally-unknown protein from Legionella pneumophila subsp. pneumophila str. Philadelphia 1
To be Published
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3EY7
 | | Structure from the mobile metagenome of V. Cholerae. Integron cassette protein VCH_CASS1 | | Descriptor: | Biphenyl-2,3-diol 1,2-dioxygenase III-related protein, CALCIUM ION | | Authors: | Harrop, S.J, Deshpande, C.N, Sureshan, V, Boucher, Y, Xu, X, Cui, H, Chang, C, Edwards, A, Joachimiak, A, Savchenko, A, Curmi, P.M.G, Mabbutt, B.C, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2008-10-20 | | Release date: | 2009-01-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure from the mobile metagenome of V. Cholerae. Integron cassette protein VCH_CASS1
To be Published
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