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8CKF
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BU of 8ckf by Molmil
Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand
Descriptor: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4
Authors:Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J.
Deposit date:2023-02-15
Release date:2023-08-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
Acs Chem.Biol., 18, 2023
3SVG
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BU of 3svg by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Descriptor: (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2011-07-12
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
TO BE PUBLISHED
3SVH
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BU of 3svh by Molmil
Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand
Descriptor: 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid, CREB-binding protein
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2011-07-12
Release date:2011-08-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure of the bromdomain of human CREBBP in complex with a 3,5-dimethylisoxazol ligand
To be Published
4NYW
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BU of 4nyw by Molmil
Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
Descriptor: (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ...
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-12-11
Release date:2014-01-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
4NYX
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BU of 4nyx by Molmil
Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
Descriptor: (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide, CREB-binding protein
Authors:Filippakopoulos, P, Picaud, S, Felletar, I, Rooney, T.P.C, Fedorov, O, Martin, S, Monteiro, O.P, Conway, S.J, von Delft, F, Brennan, P, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-12-11
Release date:2014-01-29
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystal Structure of the Bromodomain of human CREBBP in complex with a dihydroquinoxalinone ligand
TO BE PUBLISHED
7AMC
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BU of 7amc by Molmil
SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726
Descriptor: 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, GLYCEROL, ...
Authors:Schiedel, M, McDonough, M.A, Conway, S.J.
Deposit date:2020-10-08
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.22 Å)
Cite:SBM3, Bromodomain 3 from Schistosoma mansoni in complex with iBET726
To Be Published
7AMH
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BU of 7amh by Molmil
SmBRD3(2), Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM-A-33, an iBET726 analogue
Descriptor: 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid, Putative bromodomain-containing protein 3, ...
Authors:McArdle, D, Schiedel, M, McDonough, M.A, Conway, S.J.
Deposit date:2020-10-08
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.863 Å)
Cite:SBM3_2, Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM1, an iBET726 analogue
To Be Published
6FT3
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BU of 6ft3 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Descriptor: 1,2-ETHANEDIOL, 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4
Authors:Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC)
Deposit date:2018-02-20
Release date:2018-04-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Bioorg.Med.Chem., 26, 2018
6FSY
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BU of 6fsy by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Descriptor: 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4
Authors:Filippakopoulos, P, Picaud, S, Conway, S.J, Pike, A.C.W, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Structural Genomics Consortium (SGC)
Deposit date:2018-02-20
Release date:2018-04-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Bioorg.Med.Chem., 26, 2018
6FT4
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BU of 6ft4 by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Descriptor: 3-[[4,4-bis(fluoranyl)piperidin-1-yl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol, Bromodomain-containing protein 4
Authors:Filippakopoulos, P, Picaud, S, Pike, A.C.W, Krojer, T, Conway, S.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C.
Deposit date:2018-02-20
Release date:2018-04-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability.
Bioorg.Med.Chem., 26, 2018
4J0R
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BU of 4j0r by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Descriptor: 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4, ...
Authors:Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-01-31
Release date:2013-02-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
4J0S
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BU of 4j0s by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
Descriptor: 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4
Authors:Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2013-01-31
Release date:2013-02-13
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
7ZDD
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BU of 7zdd by Molmil
Crystal structure of TRIM33 PHD-Bromodomain isoform B in complex with H3K10ac histone peptide.
Descriptor: 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase TRIM33, Histone H3.X, ...
Authors:Caria, S, Duclos, S, Crespillo, S, Errey, J, Barker, J.J.
Deposit date:2022-03-29
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.625 Å)
Cite:Identification of Histone Peptide Binding Specificity and Small-Molecule Ligands for the TRIM33 alpha and TRIM33 beta Bromodomains.
Acs Chem.Biol., 17, 2022
8BPT
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BU of 8bpt by Molmil
Crystal structure of the second bromodomain of BRD5 from Leishmania donovani
Descriptor: Bromo domain-containing protein
Authors:Wilkinson, A.J, Dodson, E.J, Jones, N.G, Borgia, J.
Deposit date:2022-11-17
Release date:2023-09-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bromodomain Factor 5 as a Target for Antileishmanial Drug Discovery.
Acs Infect Dis., 9, 2023
5K21
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BU of 5k21 by Molmil
Pyocyanin demethylase
Descriptor: CALCIUM ION, Pyocyanin demethylase, phenazin-1-ol
Authors:Costa, K.C, Glasser, N.R, Newman, D.K.
Deposit date:2016-05-18
Release date:2016-12-07
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Pyocyanin degradation by a tautomerizing demethylase inhibits Pseudomonas aeruginosa biofilms.
Science, 355, 2017
5NC8
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BU of 5nc8 by Molmil
Shewanella denitrificans Kef CTD in AMP bound form
Descriptor: ADENOSINE MONOPHOSPHATE, Potassium efflux system protein
Authors:Pliotas, C, Naismith, J.H.
Deposit date:2017-03-03
Release date:2017-04-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (3.09 Å)
Cite:Adenosine Monophosphate Binding Stabilizes the KTN Domain of the Shewanella denitrificans Kef Potassium Efflux System.
Biochemistry, 56, 2017
4GPJ
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BU of 4gpj by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a isoxazolylbenzimidazole ligand
Descriptor: (1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
Authors:Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Heightman, T.D, Brennan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2012-08-21
Release date:2012-10-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:The design and synthesis of 5- and 6-isoxazolylbenzimidazoles as selective inhibitors of the BET bromodomains.
Medchemcomm, 4, 2013
3L9W
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BU of 3l9w by Molmil
KefC C-terminal domain in complex with KefF and GSH
Descriptor: ADENOSINE MONOPHOSPHATE, FLAVIN MONONUCLEOTIDE, GLUTATHIONE, ...
Authors:Roosild, T.P.
Deposit date:2010-01-05
Release date:2010-11-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Mechanism of ligand-gated potassium efflux in bacterial pathogens.
Proc.Natl.Acad.Sci.USA, 107, 2010
3L9X
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BU of 3l9x by Molmil
KefC C-terminal domain in complex with KefF and ESG
Descriptor: FLAVIN MONONUCLEOTIDE, Glutathione-regulated potassium-efflux system protein kefC, linker, ...
Authors:Roosild, T.P.
Deposit date:2010-01-05
Release date:2010-11-17
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Mechanism of ligand-gated potassium efflux in bacterial pathogens.
Proc.Natl.Acad.Sci.USA, 107, 2010

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