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7R9C
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BU of 7r9c by Molmil
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
7RXR
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BU of 7rxr by Molmil
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
7RXS
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BU of 7rxs by Molmil
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
7RXT
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BU of 7rxt by Molmil
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
7OYH
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BU of 7oyh by Molmil
Crystal structure of depupylase Dop in complex with Pup and ADP/tetrafluoromagnesate
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Cui, H.
Deposit date:2021-06-24
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.75 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
7OXV
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BU of 7oxv by Molmil
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
7OYF
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BU of 7oyf by Molmil
Crystal structure of depupylase Dop in complex with Pup and ADP/trifluoromagnesate
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Cui, H.
Deposit date:2021-06-24
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.88 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
7OXY
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BU of 7oxy by Molmil
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
7OY3
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BU of 7oy3 by Molmil
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
6TZW
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BU of 6tzw by Molmil
Coiled-coil registry shifts in the F684I mutant of Bicaudal D result in cargo-independent activation of dynein motility
Descriptor: CALCIUM ION, Protein bicaudal D
Authors:Cui, H, Solmaz, S.R.
Deposit date:2019-08-13
Release date:2020-05-13
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Coiled-coil registry shifts in the F684I mutant of Bicaudal D result in cargo-independent activation of dynein motility.
Traffic, 21, 2020
7MLS
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BU of 7mls by Molmil
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
7MLQ
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BU of 7mlq by Molmil
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
7MLR
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BU of 7mlr by Molmil
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
6WGX
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BU of 6wgx by Molmil
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
5D8M
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BU of 5d8m by Molmil
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
8HXY
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BU of 8hxy by Molmil
Cryo-EM structure of the histone deacetylase complex Rpd3S 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 (3.1 Å)
Cite:Structure of histone deacetylase complex Rpd3S bound to nucleosome.
Nat.Struct.Mol.Biol., 30, 2023
8HXX
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BU of 8hxx by Molmil
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
8HY0
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BU of 8hy0 by Molmil
Composite cryo-EM structure of the histone deacetylase complex Rpd3S 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 (3.1 Å)
Cite:Structure of histone deacetylase complex Rpd3S bound to nucleosome.
Nat.Struct.Mol.Biol., 30, 2023
8HXZ
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BU of 8hxz by Molmil
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
5SUJ
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BU of 5suj by Molmil
Crystal structure of uncharacterized protein LPG2148 from Legionella pneumophila
Descriptor: Uncharacterized protein
Authors:Chang, C, Xu, X, Cui, H, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2016-08-03
Release date:2016-08-17
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (2.356 Å)
Cite:Discovery of Ubiquitin Deamidases in the Pathogenic Arsenal of Legionella pneumophila.
Cell Rep, 23, 2018
4RO0
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BU of 4ro0 by Molmil
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
5L1A
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BU of 5l1a by Molmil
Crystal structure of uncharacterized protein LPG2271 from Legionella pneumophila
Descriptor: 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, Uncharacterized protein
Authors:Chang, C, Xu, X, Cui, H, Yim, V, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG)
Deposit date:2016-07-28
Release date:2016-08-10
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of uncharacterized protein LPG2271 from Legionella pneumophila
To Be Published
5LAJ
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BU of 5laj by Molmil
Ligand-induced Lys33-Thr1 crosslinking at the yeast proteasomal subunit beta5 by sulfonate esters
Descriptor: MAGNESIUM ION, Probable proteasome subunit alpha type-7, Proteasome subunit alpha type-1, ...
Authors:Groll, M, Dubiella, C, Cui, H.
Deposit date:2016-06-14
Release date:2017-04-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Tunable Probes with Direct Fluorescence Signals for the Constitutive and Immunoproteasome.
Angew. Chem. Int. Ed. Engl., 55, 2016
5LAI
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BU of 5lai by Molmil
Ligand-induced aziridine-formation at the yeast proteasomal subunit beta5 by sulfonate esters
Descriptor: (2S,3S)-3-methylaziridine-2-carboxylic acid, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ...
Authors:Groll, M, Dubiella, C, Cui, H.
Deposit date:2016-06-14
Release date:2017-04-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Tunable Probes with Direct Fluorescence Signals for the Constitutive and Immunoproteasome.
Angew. Chem. Int. Ed. Engl., 55, 2016
4QE9
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BU of 4qe9 by Molmil
Open MthK pore structure soaked in 10 mM Ba2+/100 mM K+
Descriptor: Calcium-gated potassium channel MthK, POTASSIUM ION
Authors:Guo, R, Zeng, W, Cui, H, Chen, L, Ye, S.
Deposit date:2014-05-15
Release date:2014-07-09
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Ionic interactions of Ba2+ blockades in the MthK K+ channel
J.Gen.Physiol., 144, 2014

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