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7REM
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BU of 7rem by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050
Descriptor: Bromodomain-containing protein 4, N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-07-13
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050
To Be Published
7REK
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BU of 7rek by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-07-13
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-086
To Be Published
7REL
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BU of 7rel by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-07-13
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-060
To Be Published
7REE
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BU of 7ree by Molmil
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059
Descriptor: Tyrosine-protein kinase JAK2, [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-07-12
Release date:2021-09-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059.
To Be Published
7RN6
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BU of 7rn6 by Molmil
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594
Descriptor: 1,2-ETHANEDIOL, 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide, Tyrosine-protein kinase JAK2
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-07-29
Release date:2021-11-03
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594
To Be Published
7T36
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BU of 7t36 by Molmil
Crystal structure of the tandem bromodomain (BD1 and BD2) of human TAF1 bound to ZS1-322
Descriptor: (3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine, 1,2-ETHANEDIOL, Transcription initiation factor TFIID subunit 1
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-12-07
Release date:2022-01-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the tandem bromodomain (BD1 and BD2) of human TAF1 bound to ZS1-322
To Be Published
7T2I
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BU of 7t2i by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588
Descriptor: 1,2-ETHANEDIOL, 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine, DIMETHYL SULFOXIDE, ...
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-12-04
Release date:2022-01-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588
To Be Published
8EAD
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BU of 8ead by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-{2-chloro-5-[(5-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]anilino}pyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2022-08-29
Release date:2022-09-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor MA9-177
To Be Published
7JTC
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BU of 7jtc by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ZS1-322
Descriptor: 1,2-ETHANEDIOL, 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide, Transcription initiation factor TFIID subunit 1
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2020-08-17
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ZS1-322
To Be Published
7LB1
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BU of 7lb1 by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-585
Descriptor: 1,2-ETHANEDIOL, 5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline, DI(HYDROXYETHYL)ETHER, ...
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-01-07
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-585
To Be Published
7LB0
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BU of 7lb0 by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-295
Descriptor: 1,2-ETHANEDIOL, 1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide, Transcription initiation factor TFIID subunit 1
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-01-07
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-295
To Be Published
7LB2
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BU of 7lb2 by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-589
Descriptor: (3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine, 1,2-ETHANEDIOL, HEXANE-1,6-DIOL, ...
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-01-07
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-589
To Be Published
7LB3
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BU of 7lb3 by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ZS1-580
Descriptor: 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole, Transcription initiation factor TFIID subunit 1
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-01-07
Release date:2022-01-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ZS1-580
To Be Published
7LL5
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BU of 7ll5 by Molmil
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150.
Descriptor: 1,2-ETHANEDIOL, Tyrosine-protein kinase JAK2, {1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-02-03
Release date:2022-01-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150.
To Be Published
7LL4
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BU of 7ll4 by Molmil
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114.
Descriptor: Tyrosine-protein kinase JAK2, {1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-02-03
Release date:2022-01-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:High-resolution crystal structure of human Janus Kinase 2 kinase domain (JH1) bound to PN5-114.
To Be Published
7N42
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BU of 7n42 by Molmil
Crystal structure of the tandem bromodomain of human TAF1 (TAF1-T) bound to ZS1-681
Descriptor: 1,2-ETHANEDIOL, 6-(but-3-en-1-yl)-4-[6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, DIMETHYL SULFOXIDE, ...
Authors:Karim, M.R, Schonbrunn, E.
Deposit date:2021-06-03
Release date:2021-06-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the tandem bromodomain of human TAF1 (TAF1-T) bound to ZS1-681
To Be Published
6V0Q
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BU of 6v0q by Molmil
Crystal structure of the bromodomain of human BRD7 bound to TG003
Descriptor: (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 7, ...
Authors:Karim, M.R, Chan, A, Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V0S
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BU of 6v0s by Molmil
Crystal structure of the bromodomain of human BRD9 bound to TG003
Descriptor: (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Bromodomain-containing protein 9
Authors:Karim, M.R, Chan, A, Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V0X
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BU of 6v0x by Molmil
Crystal structure of the bromodomain of human BRD9 bound to sunitinib
Descriptor: Bromodomain-containing protein 9, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide
Authors:Karim, M.R, Chan, A, Zhu, J.Y, Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V16
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BU of 6v16 by Molmil
Crystal structure of the bromodomain of human BRD7 bound to TP472
Descriptor: 1,2-ETHANEDIOL, 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide, Bromodomain-containing protein 7, ...
Authors:Karim, M.R, Chan, A, Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V1B
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BU of 6v1b by Molmil
Crystal structure of the bromodomain of human BRD9 bound to I-BRD9
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 9, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Authors:Karim, M.R, Chan, A, Schonbrunn, E.
Deposit date:2019-11-20
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V14
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BU of 6v14 by Molmil
Crystal structure of the bromodomain of human BRD9 bound to TP472
Descriptor: 1,2-ETHANEDIOL, 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide, Bromodomain-containing protein 9
Authors:Karim, M.R, Chan, A, Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6UZF
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BU of 6uzf by Molmil
Crystal structure of the unliganded bromodomain of human BRD9
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 9, DIMETHYL SULFOXIDE, ...
Authors:Karim, M.R, Chan, A, Schonbrunn, E.
Deposit date:2019-11-15
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
6V17
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BU of 6v17 by Molmil
Crystal structure of the bromodomain of human BRD7 bound to I-BRD9
Descriptor: Bromodomain-containing protein 7, CHLORIDE ION, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Authors:Karim, M.R, Chan, A, Schonbrunn, E.
Deposit date:2019-11-19
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
7LAK
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BU of 7lak by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD2 bound to volasertib
Descriptor: Bromodomain-containing protein 2, N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide
Authors:Karim, M.R, Bikowitz, M, Chan, A, Schonbrunn, E.
Deposit date:2021-01-06
Release date:2021-07-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.831 Å)
Cite:Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021

 

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