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5DW1
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BU of 5dw1 by Molmil
X-ray crystal structure of human BRD2(BD2) in complex with RVX297 to 1.55 A resolution
Descriptor: 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 2, SODIUM ION
Authors:White, A, Fontano, E, Suto, R.K.
Deposit date:2015-09-22
Release date:2016-06-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
5DW2
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BU of 5dw2 by Molmil
X-ray crystal structure of human BRD4(BD1) in complex with RVX297 to 1.12 A resolution
Descriptor: 1,2-ETHANEDIOL, 2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4
Authors:White, A, Fontano, E, Suto, R.K.
Deposit date:2015-09-22
Release date:2016-06-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:RVX-297- a novel BD2 selective inhibitor of BET bromodomains.
Biochem.Biophys.Res.Commun., 477, 2016
7TV9
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BU of 7tv9 by Molmil
HUMAN COMPLEMENT COMPONENT C3B IN COMPLEX WITH APL-1030
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, APL-1030 Nanofitin, Complement C3 beta chain, ...
Authors:Fontano, E, Nadupalli, A, Lakshminarasimhan, D, White, A, Garlish, J, Cinier, M, Chevrel, A, Perrocheau, A, Eyerman, D, Orme, M, Kitten, O, Scheibler, L.
Deposit date:2022-02-04
Release date:2022-03-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Discovery of APL-1030, a Novel, High-Affinity Nanofitin Inhibitor of C3-Mediated Complement Activation.
Biomolecules, 12, 2022
6E4A
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BU of 6e4a by Molmil
Crystal structure of human BRD4(1) in complex with CN750
Descriptor: 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL
Authors:Fontano, E, White, A, Lakshminarasimhan, D, Suto, R.K.
Deposit date:2018-07-17
Release date:2018-09-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.26 Å)
Cite:Discovery and lead identification of quinazoline-based BRD4 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
3INM
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BU of 3inm by Molmil
Crystal structure of human cytosolic NADP(+)-dependent isocitrate dehydrogenase R132H mutant in complex with NADPH, ALPHA-KETOGLUTARATE and CALCIUM(2+)
Descriptor: 2-OXOGLUTARIC ACID, CALCIUM ION, GLYCEROL, ...
Authors:Fontano, E, Brown, R.S, Suto, R.K, Bhyravbhatla, B.
Deposit date:2009-08-12
Release date:2009-11-24
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Cancer-associated IDH1 mutations produce 2-hydroxyglutarate.
Nature, 462, 2009
4J3I
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BU of 4j3i by Molmil
X-ray crystal structure of bromodomain complex to 1.24 A resolution
Descriptor: 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4, ...
Authors:Stein, A.J, White, A, Suto, R.K.
Deposit date:2013-02-05
Release date:2014-01-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
4J1P
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BU of 4j1p by Molmil
X-ray crystal structure of bromodomain 2 of human brd2 in complex with rvx208 to 1.08 A resolution
Descriptor: 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain containing 2, ...
Authors:Stein, A.J, White, A, Suto, R.K.
Deposit date:2013-02-01
Release date:2014-01-15
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:RVX-208, an Inducer of ApoA-I in Humans, Is a BET Bromodomain Antagonist.
Plos One, 8, 2013
8TBE
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BU of 8tbe by Molmil
Co-crystal structure of SARS-CoV-2 Mpro with Pomotrelvir
Descriptor: 3C-like proteinase nsp5, Pomotrelvir bound form
Authors:Olland, A, Fontano, E, White, A.
Deposit date:2023-06-28
Release date:2023-08-09
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Evaluation of in vitro antiviral activity of SARS-CoV-2 M pro inhibitor pomotrelvir and cross-resistance to nirmatrelvir resistance substitutions.
Antimicrob.Agents Chemother., 67, 2023
6MAU
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BU of 6mau by Molmil
Crystal structure of human BRD4(1) in complex with CN210 (compound 19)
Descriptor: 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol, Bromodomain-containing protein 4, GLYCEROL
Authors:Nadupalli, A, Fontano, E, Connors, C.R, Chan, S.G, Olland, A.M, Lakshminarasimhan, D, White, A, Suto, R.K.
Deposit date:2018-08-28
Release date:2019-04-03
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.
Bioorg. Med. Chem. Lett., 29, 2019

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