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PDB: 418 件
1XHA
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Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
分子名称: N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ...
著者Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B.
登録日2004-09-17
公開日2005-09-17
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
1XH8
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BU of 1xh8 by Molmil
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
分子名称: N-[4-({4-[5-(4,4-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ...
著者Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B.
登録日2004-09-17
公開日2005-09-17
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
1XH7
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BU of 1xh7 by Molmil
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
分子名称: N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ...
著者Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B.
登録日2004-09-17
公開日2005-09-17
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.47 Å)
主引用文献Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
1XH6
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BU of 1xh6 by Molmil
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
分子名称: N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ...
著者Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B.
登録日2004-09-17
公開日2005-09-17
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
1X8R
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BU of 1x8r by Molmil
EPSPS liganded with the (S)-phosphonate analog of the tetrahedral reaction intermediate
分子名称: 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
著者Priestman, M.A, Healy, M.L, Becker, A, Alberg, D.G, Bartlett, P.A, Schonbrunn, E.
登録日2004-08-18
公開日2005-04-19
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Interaction of phosphonate analogues of the tetrahedral reaction intermediate with 5-enolpyruvylshikimate-3-phosphate synthase in atomic detail.
Biochemistry, 44, 2005
1XH5
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BU of 1xh5 by Molmil
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
分子名称: (R,R)-2,3-BUTANEDIOL, N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, ...
著者Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B.
登録日2004-09-17
公開日2005-09-17
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
1XH9
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BU of 1xh9 by Molmil
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
分子名称: (R,R)-2,3-BUTANEDIOL, N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, ...
著者Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B.
登録日2004-09-17
公開日2005-09-17
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
1XH4
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BU of 1xh4 by Molmil
Crystal Structures of Protein Kinase B Selective Inhibitors in Complex with Protein Kinase A and Mutants
分子名称: N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE, cAMP-dependent protein kinase inhibitor, alpha form, ...
著者Breitenlechner, C.B, Friebe, W.-G, Brunet, E, Werner, G, Graul, K, Thomas, U, Kuenkele, K.-P, Schaefer, W, Gassel, M, Bossemeyer, D, Huber, R, Engh, R.A, Masjost, B.
登録日2004-09-17
公開日2005-09-17
最終更新日2024-06-26
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
J.Med.Chem., 48, 2005
1Q36
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BU of 1q36 by Molmil
EPSP synthase (Asp313Ala) liganded with tetrahedral reaction intermediate
分子名称: 3-phosphoshikimate 1-carboxyvinyltransferase, 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-4-HYDROXY-3-PHOSPHONOOXY-CYCLOHEX-1-ENECARBOXYLIC ACID, FORMIC ACID
著者Eschenburg, S, Kabsch, W, Healy, M.L, Schonbrunn, E.
登録日2003-07-28
公開日2003-12-16
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献A New View of the Mechanisms of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) and 5-Enolpyruvylshikimate-3-phosphate Synthase (AroA) Derived from X-ray Structures of Their Tetrahedral Reaction Intermediate States.
J.Biol.Chem., 278, 2003
1YBG
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BU of 1ybg by Molmil
MurA inhibited by a derivative of 5-sulfonoxy-anthranilic acid
分子名称: N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID, UDP-N-acetylglucosamine 1-carboxyvinyltransferase
著者Eschenburg, S, Priestman, M.A, Abdul-Latif, F.A, Delachaume, C, Fassy, F, Schonbrunn, E.
登録日2004-12-20
公開日2005-02-15
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献A Novel Inhibitor That Suspends the Induced Fit Mechanism of UDP-N-acetylglucosamine Enolpyruvyl Transferase (MurA).
J.Biol.Chem., 280, 2005
1ZCM
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BU of 1zcm by Molmil
Human calpain protease core inhibited by ZLLYCH2F
分子名称: CALCIUM ION, Calpain 1, large [catalytic] subunit, ...
著者Li, Q, Hanzlik, R.P, Weaver, R.F, Schonbrunn, E.
登録日2005-04-12
公開日2006-01-31
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Molecular mode of action of a covalently inhibiting peptidomimetic on the human calpain protease core
Biochemistry, 45, 2006
2AA9
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BU of 2aa9 by Molmil
EPSP synthase liganded with shikimate
分子名称: (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID
著者Priestman, M.A, Healy, M.L, Funke, T, Becker, A, Schonbrunn, E.
登録日2005-07-13
公開日2006-02-14
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Molecular basis for the glyphosate-insensitivity of the reaction of 5-enolpyruvylshikimate 3-phosphate synthase with shikimate.
Febs Lett., 579, 2005
7LL4
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BU of 7ll4 by Molmil
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114.
分子名称: 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
著者Karim, M.R, Schonbrunn, E.
登録日2021-02-03
公開日2022-01-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献High-resolution crystal structure of human Janus Kinase 2 kinase domain (JH1) bound to PN5-114.
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
分子名称: 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
著者Karim, M.R, Schonbrunn, E.
登録日2021-01-07
公開日2022-01-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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.
分子名称: 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
著者Karim, M.R, Schonbrunn, E.
登録日2021-02-03
公開日2022-01-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150.
To Be Published
7MRA
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BU of 7mra by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-II-259
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
7MRB
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BU of 7mrb by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to NC-III-53
分子名称: Bromodomain-containing protein 4, N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide
著者Chan, A, Schonbrunn, E.
登録日2021-05-07
公開日2022-08-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
7K27
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BU of 7k27 by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ATR inhibitor AZ20
分子名称: 1,2-ETHANEDIOL, 4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1H-indole, DIMETHYL SULFOXIDE, ...
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-08
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K0U
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BU of 7k0u by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to PLK1 kinase inhibitor BI2536
分子名称: 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-06
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K3O
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BU of 7k3o by Molmil
Crystal structure of the unliganded second bromodomain (BD2) of human TAF1
分子名称: 1,2-ETHANEDIOL, SULFATE ION, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-12
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K03
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BU of 7k03 by Molmil
Crystal structure of the tandem bromodomain (BD1 and BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738
分子名称: 1,2-ETHANEDIOL, 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine, Transcription initiation factor TFIID subunit 1
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-03
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K6F
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BU of 7k6f by Molmil
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 in complex with MES (2-(N-morpholino)ethanesulfonic acid)
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ...
著者Karim, M.R, Bikowitz, M.J, Schonbrunn, E.
登録日2020-09-20
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K42
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BU of 7k42 by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to dioxane
分子名称: 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, SULFATE ION, ...
著者Karim, M.R, Schonbrunn, E.
登録日2020-09-14
公開日2021-09-22
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022
7K6G
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BU of 7k6g by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1
分子名称: 1,2-ETHANEDIOL, 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
著者Karim, M.R, Zhu, J.Y, Schonbrunn, E.
登録日2020-09-20
公開日2021-09-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
7JSP
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BU of 7jsp by Molmil
Crystal structure of the second bromodomain (BD2) of human TAF1 bound to ATR kinase inhibitor AZD6738
分子名称: 1,2-ETHANEDIOL, 4-(4-{1-[(R)-amino(hydroxy)methyl-lambda~4~-sulfanyl]cyclopropyl}-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine, SULFATE ION, ...
著者Karim, M.R, Schonbrunn, E.
登録日2020-08-15
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Dual TAF1-ATR Inhibitors and Ligand-Induced Structural Changes of the TAF1 Tandem Bromodomain.
J.Med.Chem., 65, 2022

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