7LJE
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![BU of 7lje by Molmil](/molmil-images/mine/7lje) | Discovery of Spirohydantoins as Selective, Orally Bioavailable Inhibitors of p300/CBP Histone Acetyltransferases | Descriptor: | 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 | Authors: | Jakob, C.G. | Deposit date: | 2021-01-29 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.607 Å) | Cite: | Discovery of spirohydantoins as selective, orally bioavailable inhibitors of p300/CBP histone acetyltransferases. Bioorg.Med.Chem.Lett., 39, 2021
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4PGA
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![BU of 4pga by Molmil](/molmil-images/mine/4pga) | GLUTAMINASE-ASPARAGINASE FROM PSEUDOMONAS 7A | Descriptor: | AMMONIUM ION, GLUTAMINASE-ASPARAGINASE, SULFATE ION | Authors: | Jakob, C.G, Lewinski, K, Lacount, M.W, Roberts, J, Lebioda, L. | Deposit date: | 1997-01-14 | Release date: | 1997-07-23 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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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6MSA
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![BU of 6msa by Molmil](/molmil-images/mine/6msa) | Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors | Descriptor: | 7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]cinnoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Jakob, C.G. | Deposit date: | 2018-10-16 | Release date: | 2019-01-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors. Bioorg. Med. Chem. Lett., 29, 2019
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6MSC
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![BU of 6msc by Molmil](/molmil-images/mine/6msc) | Novel, potent, selective and brain penetrant phosphodiesterase 10A inhibitors | Descriptor: | 8-fluoro-6-methoxy-3-methyl-1-(3-methylpyridin-4-yl)-3H-pyrazolo[3,4-c]cinnoline, MAGNESIUM ION, ZINC ION, ... | Authors: | Jakob, C.G. | Deposit date: | 2018-10-16 | Release date: | 2019-01-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Novel, potent, selective, and brain penetrant phosphodiesterase 10A inhibitors. Bioorg. Med. Chem. Lett., 29, 2019
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4HJJ
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![BU of 4hjj by Molmil](/molmil-images/mine/4hjj) | Structure Reveals Function of the Dual Variable Domain Immunoglobulin (DVD-Ig) Molecule | Descriptor: | Anti-IL12 Anti-IL18 DFab Heavy Chain, Anti-IL12 Anti-IL18 DFab Light Chain, CHLORIDE ION, ... | Authors: | Jakob, C.G, Edalji, R, Judge, R.A, DiGiammarino, E, Li, Y, Gu, J, Ghayur, T. | Deposit date: | 2012-10-12 | Release date: | 2013-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure reveals function of the dual variable domain immunoglobulin (DVD-Ig[TM]) molecule MAbs, 5, 2013
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6NCN
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![BU of 6ncn by Molmil](/molmil-images/mine/6ncn) | Fragment-based Discovery of an apoE4 Stabilizer | Descriptor: | 1-(3-chlorophenyl)cyclobutane-1-carboximidamide, Apolipoprotein E | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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6NCO
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![BU of 6nco by Molmil](/molmil-images/mine/6nco) | Fragment-based Discovery of an apoE4 Stabilizer | Descriptor: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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1CVI
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![BU of 1cvi by Molmil](/molmil-images/mine/1cvi) | CRYSTAL STRUCTURE OF HUMAN PROSTATIC ACID PHOSPHATASE | Descriptor: | 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, ... | Authors: | Jakob, C.G, Lewinski, K, Kuciel, R, Ostrowski, W, Lebioda, L. | Deposit date: | 1999-08-23 | Release date: | 1999-08-31 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of human prostatic acid phosphatase . Prostate, 42, 2000
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5U8F
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![BU of 5u8f by Molmil](/molmil-images/mine/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 | Descriptor: | (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 | Authors: | Jakob, C.G, Zhu, H. | Deposit date: | 2016-12-14 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.343 Å) | Cite: | 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
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![BU of 5u69 by Molmil](/molmil-images/mine/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 | Descriptor: | (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | Authors: | Jakob, C.G, Zhu, H. | Deposit date: | 2016-12-07 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | 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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5U8A
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![BU of 5u8a by Molmil](/molmil-images/mine/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 | Descriptor: | (3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | Authors: | Jakob, C.G, Zhu, H. | Deposit date: | 2016-12-14 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | 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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6BKX
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![BU of 6bkx by Molmil](/molmil-images/mine/6bkx) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1 | Descriptor: | (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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 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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5U6D
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![BU of 5u6d by Molmil](/molmil-images/mine/5u6d) | |
6BL1
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![BU of 6bl1 by Molmil](/molmil-images/mine/6bl1) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd13 | Descriptor: | (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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | 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
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![BU of 6bl0 by Molmil](/molmil-images/mine/6bl0) | Novel Modes of Inhibition of Wild-Type IDH1:Direct Covalent Modification of His315 with Cmpd11 | Descriptor: | (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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | 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
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![BU of 6bkz by Molmil](/molmil-images/mine/6bkz) | Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3 | Descriptor: | (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 | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | 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
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![BU of 6bl2 by Molmil](/molmil-images/mine/6bl2) | Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15 | Descriptor: | 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, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | 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
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![BU of 6bky by Molmil](/molmil-images/mine/6bky) | Novel Binding Modes of Inhibition of Wild-Type IDH1: Allosteric Inhibition with Cmpd2 | Descriptor: | (2S)-2-hydroxybutanedioic acid, 4,5,6,7-TETRABROMO-1H,3H-BENZIMIDAZOL-2-ONE, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2017-11-09 | Release date: | 2018-07-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | 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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5K0M
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![BU of 5k0m by Molmil](/molmil-images/mine/5k0m) | Targeting the PRC2 complex through a novel protein-protein interaction inhibitor of EED | Descriptor: | (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 | Authors: | Jakob, C.G, Bigelow, L.J, Zhu, H, Sun, C. | Deposit date: | 2016-05-17 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | The EED protein-protein interaction inhibitor A-395 inactivates the PRC2 complex. Nat. Chem. Biol., 13, 2017
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5KJ2
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![BU of 5kj2 by Molmil](/molmil-images/mine/5kj2) | The novel p300/CBP inhibitor A-485 uncovers a unique mechanism of action to target AR in castrate resistant prostate cancer | Descriptor: | 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 | Authors: | Jakob, C.G, Qiu, W, Edalji, R.P, Sun, C. | Deposit date: | 2016-06-17 | Release date: | 2017-09-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of a selective catalytic p300/CBP inhibitor that targets lineage-specific tumours. Nature, 550, 2017
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5CPR
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![BU of 5cpr by Molmil](/molmil-images/mine/5cpr) | The novel SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity | Descriptor: | 6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine, Histone-lysine N-methyltransferase SUV420H1, S-ADENOSYLMETHIONINE, ... | Authors: | Jakob, C.G, Upadhyay, A.K, Sun, C. | Deposit date: | 2015-07-21 | Release date: | 2017-01-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | The SUV4-20 inhibitor A-196 verifies a role for epigenetics in genomic integrity. Nat. Chem. Biol., 13, 2017
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1M4M
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![BU of 1m4m by Molmil](/molmil-images/mine/1m4m) | Mouse Survivin | Descriptor: | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 5, ZINC ION | Authors: | Muchmore, S.W, Chen, J, Jakob, C, Zakula, D, Matayoshi, E.D, Wu, W, Zhang, H, Li, F, Ng, S.C, Altieri, D.C. | Deposit date: | 2002-07-03 | Release date: | 2002-09-25 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | CRYSTAL STRUCTURE AND MUTAGENIC ANALYSIS OF THE INHIBITOR-OF-APOPTOSIS PROTEIN SURVIVIN MOL.CELL, 6, 2000
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4YND
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![BU of 4ynd by Molmil](/molmil-images/mine/4ynd) | The Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2 | Descriptor: | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[(2R)-2-hydroxy-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide, N-lysine methyltransferase SMYD2, S-ADENOSYLMETHIONINE, ... | Authors: | Sweis, R.F, Wang, Z, Algire, M, Arrowsmith, C.H, Brown, P.J, Chiang, G.C, Guo, J, Jakob, C.G, Kennedy, S, Li, F, Soni, N.B, Vedadi, M, Pappano, W.N. | Deposit date: | 2015-03-09 | Release date: | 2015-05-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of A-893, A New Cell-Active Benzoxazinone Inhibitor of Lysine Methyltransferase SMYD2. Acs Med.Chem.Lett., 6, 2015
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1P93
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![BU of 1p93 by Molmil](/molmil-images/mine/1p93) | CRYSTAL STRUCTURE OF THE AGONIST FORM OF GLUCOCORTICOID RECEPTOR | Descriptor: | DEXAMETHASONE, Glucocorticoid receptor, Nuclear receptor coactivator 2 | Authors: | Kauppi, B, Jakob, C, Farnegardh, M, Yang, J, Ahola, H, Alarcon, M, Calles, K, Engstrom, O, Harlan, J, Muchmore, S, Ramqvist, A.-K, Thorell, S, Ohman, L, Greer, J, Gustafsson, J.-A, Carlstedt-Duke, J, Carlquist, M. | Deposit date: | 2003-05-09 | Release date: | 2003-07-08 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Three-dimensional Structures of Antagonistic and Agonistic Forms of the Glucocorticoid Receptor Ligand-binding Domain:
RU-486 INDUCES A TRANSCONFORMATION THAT LEADS TO ACTIVE ANTAGONISM. J.Biol.Chem., 278, 2003
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1X81
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![BU of 1x81 by Molmil](/molmil-images/mine/1x81) | Farnesyl transferase structure of Jansen compound | Descriptor: | 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE, Protein farnesyltransferase beta subunit, Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit, ... | Authors: | Li, Q, Claiborne, A, Li, T, Hasvold, L, Stoll, V.S, Muchmore, S, Jakob, C.G, Gu, W, Cohen, J, Hutchins, C, Frost, D, Rosenberg, S.H, Sham, H.L. | Deposit date: | 2004-08-16 | Release date: | 2004-12-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Design, synthesis, and activity of 4-quinolone and pyridone compounds as nonthiol-containing farnesyltransferase inhibitors. Bioorg.Med.Chem.Lett., 14, 2004
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