7LJE
 
 | | Discovery of Spirohydantoins as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases | | 分子名称: | 2-[4-[(3'R,4S)-3'-fluoro-1-[2-[(4-fluorophenyl)methyl-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-spiro[imidazolidine-4,1'-indane]-5'-yl]pyrazol-1-yl]-N-methyl-acetamide, Histone acetyltransferase p300 | | 著者 | Jakob, C.G. | | 登録日 | 2021-01-29 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.607 Å) | | 主引用文献 | Discovery of spirohydantoins as selective, orally bioavailable inhibitors of p300/CBP histone acetyltransferases.
Bioorg.Med.Chem.Lett., 39, 2021
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4HJJ
 | | Structure Reveals Function of the Dual Variable Domain Immunoglobulin (DVD-Ig) Molecule | | 分子名称: | Anti-IL12 Anti-IL18 DFab Heavy Chain, Anti-IL12 Anti-IL18 DFab Light Chain, CHLORIDE ION, ... | | 著者 | Jakob, C.G, Edalji, R, Judge, R.A, DiGiammarino, E, Li, Y, Gu, J, Ghayur, T. | | 登録日 | 2012-10-12 | | 公開日 | 2013-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure reveals function of the dual variable domain immunoglobulin (DVD-Ig[TM]) molecule
MAbs, 5, 2013
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4PGA
 | | GLUTAMINASE-ASPARAGINASE FROM PSEUDOMONAS 7A | | 分子名称: | AMMONIUM ION, GLUTAMINASE-ASPARAGINASE, SULFATE ION | | 著者 | Jakob, C.G, Lewinski, K, Lacount, M.W, Roberts, J, Lebioda, L. | | 登録日 | 1997-01-14 | | 公開日 | 1997-07-23 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Ion binding induces closed conformation in Pseudomonas 7A glutaminase-asparaginase (PGA): crystal structure of the PGA-SO4(2-)-NH4+ complex at 1.7 A resolution.
Biochemistry, 36, 1997
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1CVI
 | | CRYSTAL STRUCTURE OF HUMAN PROSTATIC ACID PHOSPHATASE | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | | 著者 | Jakob, C.G, Lewinski, K, Kuciel, R, Ostrowski, W, Lebioda, L. | | 登録日 | 1999-08-23 | | 公開日 | 1999-08-31 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Crystal structure of human prostatic acid phosphatase .
Prostate, 42, 2000
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6NCN
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6NCO
 | | Fragment-based Discovery of an apoE4 Stabilizer | | 分子名称: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2018-12-11 | | 公開日 | 2019-04-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.707 Å) | | 主引用文献 | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
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5CPR
 | | The novel SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity | | 分子名称: | 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine, Histone-lysine N-methyltransferase SUV420H1, S-ADENOSYLMETHIONINE, ... | | 著者 | Jakob, C.G, Upadhyay, A.K, Sun, C. | | 登録日 | 2015-07-21 | | 公開日 | 2017-01-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity.
Nat. Chem. Biol., 13, 2017
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5U8A
 | | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine | | 分子名称: | (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | | 著者 | Jakob, C.G, Zhu, H. | | 登録日 | 2016-12-14 | | 公開日 | 2017-03-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
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5U6D
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5U8F
 | | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine | | 分子名称: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | | 著者 | Jakob, C.G, Zhu, H. | | 登録日 | 2016-12-14 | | 公開日 | 2017-03-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.343 Å) | | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
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5U69
 | | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine | | 分子名称: | (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | | 著者 | Jakob, C.G, Zhu, H. | | 登録日 | 2016-12-07 | | 公開日 | 2017-03-15 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding.
Bioorg. Med. Chem. Lett., 27, 2017
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6BL1
 | | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13 | | 分子名称: | (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ... | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2017-11-09 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6BKZ
 | | Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3 | | 分子名称: | (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2017-11-09 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6BKY
 | | Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2 | | 分子名称: | (2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2017-11-09 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6BL0
 | | Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11 | | 分子名称: | (5aS,6S,8S,9aS)-2-(benzenecarbonyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,7,8,9,9a-octahydro-2H-benzo[g]indazole-8-carbonitrile, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2017-11-09 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | | 主引用文献 | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6BKX
 | | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1 | | 分子名称: | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile, CALCIUM ION, ISOCITRIC ACID, ... | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2017-11-09 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6BL2
 | | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15 | | 分子名称: | 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid, CALCIUM ION, ISOCITRIC ACID, ... | | 著者 | Jakob, C.G, Qiu, W. | | 登録日 | 2017-11-09 | | 公開日 | 2018-07-25 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6MSA
 | | Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors | | 分子名称: | 7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Jakob, C.G. | | 登録日 | 2018-10-16 | | 公開日 | 2019-01-09 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.
Bioorg. Med. Chem. Lett., 29, 2019
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6MSC
 | | Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors | | 分子名称: | 8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline, MAGNESIUM ION, ZINC ION, ... | | 著者 | Jakob, C.G. | | 登録日 | 2018-10-16 | | 公開日 | 2019-01-09 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors.
Bioorg. Med. Chem. Lett., 29, 2019
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5K0M
 | | Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED | | 分子名称: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine, Polycomb protein EED | | 著者 | Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C. | | 登録日 | 2016-05-17 | | 公開日 | 2017-01-25 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex.
Nat. Chem. Biol., 13, 2017
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5KJ2
 | | The novel p300/CBP inhibitor A-485 uncovers a unique mechanism of action to target AR in castrate resistant prostate cancer | | 分子名称: | Histone acetyltransferase p300, N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide, SODIUM ION | | 著者 | Jakob, C.G, Qiu, W, Edalji, R.P, Sun, C. | | 登録日 | 2016-06-17 | | 公開日 | 2017-09-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours.
Nature, 550, 2017
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1U68
 | | DHNA 7,8 DIHYDRONEOPTERIN COMPLEX | | 分子名称: | 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, Dihydroneopterin aldolase | | 著者 | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | | 登録日 | 2004-07-29 | | 公開日 | 2004-10-19 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization.
J.MED.CHEM., 47, 2004
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2GBC
 | | Native DPP-IV (CD26) from Rat | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4 | | 著者 | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | 登録日 | 2006-03-10 | | 公開日 | 2006-07-04 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
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2GBG
 | | rat DPP-IV with alkynyl cyanopyrrolidine #2 | | 分子名称: | (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE, Dipeptidyl peptidase 4, SULFATE ION | | 著者 | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | 登録日 | 2006-03-10 | | 公開日 | 2006-07-04 | | 最終更新日 | 2017-10-18 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
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2GBI
 | | rat DPP-IV with xanthine inhibitor 4 | | 分子名称: | 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE, Dipeptidyl peptidase 4 | | 著者 | Longenecker, K.L, Jakob, C.G, Fry, E.H, Wilk, S. | | 登録日 | 2006-03-10 | | 公開日 | 2006-07-04 | | 最終更新日 | 2017-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Crystal Structures of DPP-IV (CD26) from Rat Kidney Exhibit Flexible Accommodation of Peptidase-Selective Inhibitors.
Biochemistry, 45, 2006
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