1Q36
 
 | | 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
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1Q3G
 | | MurA (Asp305Ala) liganded with tetrahedral reaction intermediate | | 分子名称: | 1,2-ETHANEDIOL, 3'-1-CARBOXY-1-PHOSPHONOOXY-ETHOXY-URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE, UDP-N-acetylglucosamine 1-carboxyvinyltransferase | | 著者 | Eschenburg, S, Kabsch, W, Healy, M.L, Schonbrunn, E. | | 登録日 | 2003-07-29 | | 公開日 | 2003-12-16 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.65 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
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5F63
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 | | 分子名称: | 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F62
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F5Z
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-04-05 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5F60
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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7REM
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7REK
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7REL
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7REE
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7RN6
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5F61
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | 著者 | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2015-12-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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7RWE
 | | Crystal structure of CDK2 liganded with compound GPHR787 | | 分子名称: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-08-19 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7RXO
 | | Crystal structure of CDK2 liganded with compound WN333 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-08-23 | | 公開日 | 2022-08-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S9X
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7SA0
 | | Crystal structure of CDK2 liganded with compound EF4195 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-21 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2)
To Be Published
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7S7A
 | | Crystal structure of CDK2 liganded with compound EF3019 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-15 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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7S85
 | | Crystal structure of CDK2 liganded with compound WN316 | | 分子名称: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | | 著者 | Sun, L, Schonbrunn, E. | | 登録日 | 2021-09-17 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice.
J.Med.Chem., 66, 2023
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1X8R
 | | 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
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1X8T
 | | EPSPS liganded with the (R)-phosphonate analog of the tetrahedral reaction intermediate | | 分子名称: | 3-phosphoshikimate 1-carboxyvinyltransferase, FORMIC ACID, [3R-[3A,4A,5B(R*)]]-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 (1.9 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
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1YBG
 | | 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
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1ZCM
 | | 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 | 2024-10-16 | | 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
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2AA9
 | | 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
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3PY1
 | | CDK2 ternary complex with SU9516 and ANS | | 分子名称: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, ... | | 著者 | Betzi, S, Alam, R, Schonbrunn, E. | | 登録日 | 2010-12-10 | | 公開日 | 2011-02-16 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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3PXZ
 | | CDK2 ternary complex with JWS648 and ANS | | 分子名称: | 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | | 著者 | Betzi, S, Alam, R, Schonbrunn, E. | | 登録日 | 2010-12-10 | | 公開日 | 2011-02-16 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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