8S99
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![BU of 8s99 by Molmil](/molmil-images/mine/8s99) | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | Deposit date: | 2023-03-27 | Release date: | 2023-07-26 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
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8S9A
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![BU of 8s9a by Molmil](/molmil-images/mine/8s9a) | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | Deposit date: | 2023-03-27 | Release date: | 2023-07-26 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
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8S98
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![BU of 8s98 by Molmil](/molmil-images/mine/8s98) | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | Deposit date: | 2023-03-27 | Release date: | 2023-07-26 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279. J.Med.Chem., 66, 2023
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6U4J
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![BU of 6u4j by Molmil](/molmil-images/mine/6u4j) | Crystal structure of IDH1 R132H mutant in complex with FT-2102 | Descriptor: | 5-{[(1S)-1-(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)ethyl]amino}-1-methyl-6-oxo-1,6-dihydropyridine-2-carbonitrile, CHLORIDE ION, CITRATE ANION, ... | Authors: | Toms, A.V, Lin, J. | Deposit date: | 2019-08-25 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Structure-Based Design and Identification of FT-2102 (Olutasidenib), a Potent Mutant-Selective IDH1 Inhibitor. J.Med.Chem., 63, 2020
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6O2Z
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![BU of 6o2z by Molmil](/molmil-images/mine/6o2z) | Crystal structure of IDH1 R132H mutant in complex with compound 32 | Descriptor: | 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Toms, A.V, Lin, J. | Deposit date: | 2019-02-25 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J.Med.Chem., 62, 2019
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6O2Y
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![BU of 6o2y by Molmil](/molmil-images/mine/6o2y) | Crystal structure of IDH1 R132H mutant in complex with compound 24 | Descriptor: | 4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile, BETA-MERCAPTOETHANOL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Toms, A.V, Lin, J. | Deposit date: | 2019-02-25 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J.Med.Chem., 62, 2019
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6NNA
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![BU of 6nna by Molmil](/molmil-images/mine/6nna) | Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and Compound 22 | Descriptor: | 1,2-ETHANEDIOL, Fatty acid synthase,Fatty acid synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Toms, A.V, Martin, M.W. | Deposit date: | 2019-01-14 | Release date: | 2019-02-20 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Discovery and optimization of novel piperazines as potent inhibitors of fatty acid synthase (FASN). Bioorg. Med. Chem. Lett., 29, 2019
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7UYU
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![BU of 7uyu by Molmil](/molmil-images/mine/7uyu) | Crystal structure of TYK2 kinase domain in complex with compound 30 | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Non-receptor tyrosine-protein kinase TYK2, SULFATE ION | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYR
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![BU of 7uyr by Molmil](/molmil-images/mine/7uyr) | Crystal structure of TYK2 kinase domain in complex with compound 12 | Descriptor: | 2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYW
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![BU of 7uyw by Molmil](/molmil-images/mine/7uyw) | Crystal structure of JAK2 kinase domain in complex with compound 30 | Descriptor: | 2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one, Tyrosine-protein kinase JAK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYT
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![BU of 7uyt by Molmil](/molmil-images/mine/7uyt) | Crystal structure of TYK2 kinase domain in complex with compound 25 | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYV
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![BU of 7uyv by Molmil](/molmil-images/mine/7uyv) | Crystal structure of JAK3 kinase domain in complex with compound 25 | Descriptor: | 6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide, CHLORIDE ION, Tyrosine-protein kinase JAK3 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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7UYS
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![BU of 7uys by Molmil](/molmil-images/mine/7uys) | Crystal structure of TYK2 kinase domain in complex with compound 16 | Descriptor: | 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | Deposit date: | 2022-05-07 | Release date: | 2022-08-24 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis. Bioorg.Med.Chem.Lett., 73, 2022
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6P3P
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![BU of 6p3p by Molmil](/molmil-images/mine/6p3p) | Crystal structure of Mcl-1 in complex with compound 65 | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate | Authors: | Toms, A.V, Follows, B. | Deposit date: | 2019-05-24 | Release date: | 2019-07-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Discovery of novel biaryl sulfonamide based Mcl-1 inhibitors. Bioorg.Med.Chem.Lett., 29, 2019
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4L00
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![BU of 4l00 by Molmil](/molmil-images/mine/4l00) | |
4L01
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![BU of 4l01 by Molmil](/molmil-images/mine/4l01) | |
5VOM
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![BU of 5vom by Molmil](/molmil-images/mine/5vom) | Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4 | Descriptor: | 3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide, Bromodomain-containing protein 4 | Authors: | Toms, A.V, Herbertz, T. | Deposit date: | 2017-05-03 | Release date: | 2017-08-02 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Design and Optimization of Benzopiperazines as Potent Inhibitors of BET Bromodomains. ACS Med Chem Lett, 8, 2017
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1TLU
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![BU of 1tlu by Molmil](/molmil-images/mine/1tlu) | Crystal Structure of Thermotoga maritima S-adenosylmethionine decarboxylase | Descriptor: | S-adenosylmethionine decarboxylase proenzyme, AdoMetDC, SamDC | Authors: | Toms, A.V, Kinsland, C, McCloskey, D.E, Pegg, A.E, Ealick, S.E. | Deposit date: | 2004-06-09 | Release date: | 2004-06-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Evolutionary Links as Revealed by the Structure of Thermotoga maritima S-Adenosylmethionine Decarboxylase. J.Biol.Chem., 279, 2004
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1TMI
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![BU of 1tmi by Molmil](/molmil-images/mine/1tmi) | Structure of Thermotoga maritima S63A non-processing mutant S-adenosylmethionine decarboxylase | Descriptor: | S-adenosylmethionine decarboxylase proenzyme, AdoMetDC, SamDC | Authors: | Toms, A.V, Kinsland, C, McCloskey, D.E, Pegg, A.E, Ealick, S.E. | Deposit date: | 2004-06-10 | Release date: | 2004-06-29 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Evolutionary Links as Revealed by the Structure of Thermotoga maritima S-Adenosylmethionine Decarboxylase. J.Biol.Chem., 279, 2004
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1YAD
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![BU of 1yad by Molmil](/molmil-images/mine/1yad) | Structure of TenI from Bacillus subtilis | Descriptor: | Regulatory protein tenI, SULFATE ION, TRIS-HYDROXYMETHYL-METHYL-AMMONIUM | Authors: | Toms, A.V, Haas, A.L, Park, J.-H, Begley, T.P, Ealick, S.E. | Deposit date: | 2004-12-17 | Release date: | 2005-02-22 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural characterization of the regulatory proteins TenA and TenI from Bacillus subtilis and identification of TenA as a thiaminase II. Biochemistry, 44, 2005
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1YAF
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![BU of 1yaf by Molmil](/molmil-images/mine/1yaf) | Structure of TenA from Bacillus subtilis | Descriptor: | Transcriptional activator tenA | Authors: | Toms, A.V, Haas, A.L, Park, J.-H, Begley, T.P, Ealick, S.E. | Deposit date: | 2004-12-17 | Release date: | 2005-02-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural characterization of the regulatory proteins TenA and TenI from Bacillus subtilis and identification of TenA as a thiaminase II. Biochemistry, 44, 2005
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1YAK
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![BU of 1yak by Molmil](/molmil-images/mine/1yak) | Complex of Bacillus subtilis TenA with 4-amino-2-methyl-5-hydroxymethylpyrimidine | Descriptor: | 4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE, Transcriptional activator tenA | Authors: | Toms, A.V, Haas, A.L, Park, J.-H, Begley, T.P, Ealick, S.E. | Deposit date: | 2004-12-17 | Release date: | 2005-02-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural characterization of the regulatory proteins TenA and TenI from Bacillus subtilis and identification of TenA as a thiaminase II. Biochemistry, 44, 2005
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2AI1
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![BU of 2ai1 by Molmil](/molmil-images/mine/2ai1) | Purine nucleoside phosphorylase from calf spleen | Descriptor: | ((2R,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YL)METHYLPHOSPHONIC ACID, MAGNESIUM ION, Purine nucleoside phosphorylase, ... | Authors: | Toms, A.V, Wang, W, Li, Y, Ganem, B, Ealick, S.E. | Deposit date: | 2005-07-28 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Novel multisubstrate inhibitors of mammalian purine nucleoside phosphorylase. Acta Crystallogr.,Sect.D, 61, 2005
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2AI2
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![BU of 2ai2 by Molmil](/molmil-images/mine/2ai2) | Purine nucleoside phosphorylase from calf spleen | Descriptor: | ((2S,3AS,4R,6S)-4-(HYDROXYMETHYL)-6-(4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-TETRAHYDROFURO[3,4-D][1,3]DIOXO L-2-YL)METHYLPHOSPHONIC ACID, MAGNESIUM ION, Purine nucleoside phosphorylase, ... | Authors: | Toms, A.V, Wang, W, Li, Y, Ganem, B, Ealick, S.E. | Deposit date: | 2005-07-28 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Novel multisubstrate inhibitors of mammalian purine nucleoside phosphorylase. Acta Crystallogr.,Sect.D, 61, 2005
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2AI3
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![BU of 2ai3 by Molmil](/molmil-images/mine/2ai3) | Purine nucleoside phosphorylase from calf spleen | Descriptor: | (2S,4R,6R,6AS)-4-(2-AMINO-6-OXO-1,6-DIHYDROPURIN-9-YL)-6-(HYDROXYMETHYL)-TETRAHYDROFURO[3,4-D][1,3]DIOXOL-2-YLPHOSPHONI C ACID, MAGNESIUM ION, Purine nucleoside phosphorylase, ... | Authors: | Toms, A.V, Wang, W, Li, Y, Ganem, B, Ealick, S.E. | Deposit date: | 2005-07-28 | Release date: | 2005-10-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Novel multisubstrate inhibitors of mammalian purine nucleoside phosphorylase. Acta Crystallogr.,Sect.D, 61, 2005
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