5V18
 
 | | Structure of PHD2 in complex with 1,2,4-Triazolo-[1,5-a]pyridine | | 分子名称: | 4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile, Egl nine homolog 1, FE (II) ION, ... | | 著者 | Skene, R.J. | | 登録日 | 2017-03-01 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | 1,2,4-Triazolo-[1,5-a]pyridine HIF Prolylhydroxylase Domain-1 (PHD-1) Inhibitors With a Novel Monodentate Binding Interaction.
J. Med. Chem., 60, 2017
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5TA8
 | | Crystal structure of PLK1 in complex with a novel 5,6-dihydroimidazolo[1,5-f]pteridine inhibitor | | 分子名称: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK1, ZINC ION | | 著者 | Skene, R.J, Hosfield, D.J. | | 登録日 | 2016-09-09 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-based design and SAR development of 5,6-dihydroimidazolo[1,5-f]pteridine derivatives as novel Polo-like kinase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5KBY
 | | Crystal structure of dipeptidyl peptidase IV in complex with SYR-472 | | 分子名称: | 2-[[6-[(3~{R})-3-azanylpiperidin-1-yl]-3-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]methyl]-4-fluoranyl-benzenecarboni trile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Skene, R.J, Jennings, A.J. | | 登録日 | 2016-06-03 | | 公開日 | 2016-07-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Trelagliptin (SYR-472, Zafatek), Novel Once-Weekly Treatment for Type 2 Diabetes, Inhibits Dipeptidyl Peptidase-4 (DPP-4) via a Non-Covalent Mechanism.
Plos One, 11, 2016
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5V4X
 | | Human glucokinase in complex with novel pyrazole activator. | | 分子名称: | (2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | | 著者 | Skene, R.J, Hosfiled, D.J. | | 登録日 | 2017-03-10 | | 公開日 | 2017-05-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017
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5V4W
 | | Human glucokinase in complex with novel indazole activator. | | 分子名称: | (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide, Glucokinase, IODIDE ION, ... | | 著者 | Skene, R.J, Hosfield, D.J. | | 登録日 | 2017-03-10 | | 公開日 | 2017-05-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators.
Bioorg. Med. Chem. Lett., 27, 2017
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3CCC
 | | Crystal Structure of Human DPP4 in complex with a benzimidazole derivative | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile, ... | | 著者 | Wallace, M.B, Skene, R.J. | | 登録日 | 2008-02-25 | | 公開日 | 2008-10-21 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | | 主引用文献 | Structure-based design and synthesis of benzimidazole derivatives as dipeptidyl peptidase IV inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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2AZX
 | | Charged and uncharged tRNAs adopt distinct conformations when complexed with human tryptophanyl-tRNA synthetase | | 分子名称: | 72-MER, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Yang, X.L, Otero, F.J, Ewalt, K.L, Liu, J, Swairjo, M.A, Kohrer, C, RajBhandary, U.L, Skene, R.J, McRee, D.E, Schimmel, P. | | 登録日 | 2005-09-12 | | 公開日 | 2006-08-01 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Two conformations of a crystalline human tRNA synthetase-tRNA complex: implications for protein synthesis.
Embo J., 25, 2006
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1QW0
 | | Crystal Structure of Haemophilus influenzae N175L mutant Holo Ferric ion-Binding Protein A | | 分子名称: | FE (III) ION, Iron-utilization periplasmic protein, PHOSPHATE ION | | 著者 | Shouldice, S.R, Skene, R.J, Dougan, D.R, McRee, D.E, Tari, L.W, Schryvers, A.B. | | 登録日 | 2003-08-29 | | 公開日 | 2003-11-04 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Presence of ferric hydroxide clusters in mutants of Haemophilus influenzae ferric ion-binding protein A
Biochemistry, 42, 2003
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1QVS
 | | Crystal Structure of Haemophilus influenzae H9A mutant Holo Ferric ion-Binding Protein A | | 分子名称: | FE (III) ION, Iron-utilization periplasmic protein, PHOSPHATE ION | | 著者 | Shouldice, S.R, Skene, R.J, Dougan, D.R, McRee, D.E, Tari, L.W, Schryvers, A.B. | | 登録日 | 2003-08-28 | | 公開日 | 2003-11-04 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Presence of ferric hydroxide clusters in mutants of Haemophilus influenzae ferric ion-binding protein A
Biochemistry, 42, 2003
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1R6T
 | | crystal structure of human tryptophanyl-tRNA synthetase | | 分子名称: | GLYCEROL, TRYPTOPHANYL-5'AMP, Tryptophanyl-tRNA synthetase | | 著者 | Yang, X.-L, Otero, F.J, Skene, R.J, McRee, D.E, Ribas de Pouplana, L, Schimmel, P. | | 登録日 | 2003-10-16 | | 公開日 | 2004-01-06 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal structures that suggest late development of genetic code components for differentiating aromatic side chains
Proc.Natl.Acad.Sci.USA, 100, 2003
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3G0B
 | | Crystal structure of dipeptidyl peptidase IV in complex with TAK-322 | | 分子名称: | 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | 登録日 | 2009-01-27 | | 公開日 | 2010-02-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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3G0C
 | | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(2-chlorobenzyl)-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione, ... | | 著者 | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | 登録日 | 2009-01-27 | | 公開日 | 2010-02-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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2ONC
 | | Crystal structure of human DPP-4 | | 分子名称: | 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Feng, J, Zhang, Z, Wallace, M.B, Stafford, J.A, Kaldor, S.W, Kassel, D.B, Navre, M, Shi, L, Skene, R.J, Asakawa, T, Takeuchi, K, Xu, R, Webb, D.R, Gwaltney, S.L. | | 登録日 | 2007-01-23 | | 公開日 | 2008-03-04 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Discovery of alogliptin: a potent, selective, bioavailable, and efficacious inhibitor of dipeptidyl peptidase IV.
J.Med.Chem., 50, 2007
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3CCB
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3G0G
 | | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinone inhibitor 3 | | 分子名称: | 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | 登録日 | 2009-01-27 | | 公開日 | 2010-02-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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3G0D
 | | Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 2 | | 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, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zhang, Z, Wallace, M.B, Feng, J, Stafford, J.A, Kaldor, S.W, Shi, L, Skene, R.J, Aertgeerts, K, Lee, B, Jennings, A, Xu, R, Kassel, D, Webb, D.R, Gwaltney, S.L. | | 登録日 | 2009-01-27 | | 公開日 | 2010-02-16 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Design and Synthesis of Pyrimidinone and Pyrimidinedione Inhibitors of Dipeptidyl Peptidase IV.
J.Med.Chem., 54, 2011
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1VKG
 | | Crystal Structure of Human HDAC8 complexed with CRA-19156 | | 分子名称: | 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE, Histone deacetylase 8, SODIUM ION, ... | | 著者 | Somoza, J.R, Skene, R.J, Katz, B.A, Mol, C, Ho, J.D, Jennings, A.J, Luong, C, Arvai, A, Buggy, J.J, Chi, E, Tang, J, Sang, B.-C, Verner, E, Wynands, R, Leahy, E.M, Dougan, D.R, Snell, G, Navre, M, Knuth, M.W, Swanson, R.V, McRee, D.E, Tari, L.W. | | 登録日 | 2004-05-13 | | 公開日 | 2004-07-27 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structural Snapshots of Human HDAC8 Provide Insights into the Class I Histone Deacetylases
Structure, 12, 2004
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1XU7
 | | Crystal Structure of the Interface Open Conformation of Tetrameric 11b-HSD1 | | 分子名称: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Corticosteroid 11-beta-dehydrogenase, isozyme 1, ... | | 著者 | Hosfield, D.J, Wu, Y, Skene, R.J, Hilger, M, Jennings, A, Snell, G.P, Aertgeerts, K. | | 登録日 | 2004-10-25 | | 公開日 | 2004-11-02 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
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1XU9
 | | Crystal Structure of the Interface Closed Conformation of 11b-hydroxysteroid dehydrogenase isozyme 1 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Corticosteroid 11-beta-dehydrogenase, ... | | 著者 | Hosfield, D.J, Wu, Y, Skene, R.J, Hilger, M, Jennings, A, Snell, G.P, Aertgeerts, K. | | 登録日 | 2004-10-25 | | 公開日 | 2004-11-02 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Conformational Flexibility in Crystal Structures of Human 11beta-hydroxysteroid dehydrogenase type I provide insights into glucocorticoid interconversion and enzyme regulation.
J.Biol.Chem., 280, 2005
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4EBW
 | | Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric inhibitor | | 分子名称: | 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide, Focal adhesion kinase 1 | | 著者 | Iwatani, M, Iwata, H, Okabe, A, Skene, R.J, Tomita, N, Hayashi, Y, Aramaki, Y, Hosfield, D.J, Hori, A, Baba, A, Miki, H. | | 登録日 | 2012-03-25 | | 公開日 | 2012-07-25 | | 最終更新日 | 2013-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Discovery and characterization of novel allosteric FAK inhibitors.
Eur.J.Med.Chem., 61, 2013
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6P5P
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | 分子名称: | 2-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-6-(5-methyl-1H-pyrazol-4-yl)thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | 著者 | Hoffman, I.D, Skene, R.J. | | 登録日 | 2019-05-30 | | 公開日 | 2020-01-15 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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6P5M
 | | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Anti-Tumor Agent | | 分子名称: | 6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one, Rho-associated protein kinase 2 | | 著者 | Hoffman, I.D, Skene, R.J. | | 登録日 | 2019-05-30 | | 公開日 | 2020-01-15 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Discovery of a Novel, Highly Potent, and Selective Thieno[3,2-d]pyrimidinone-Based Cdc7 Inhibitor with a Quinuclidine Moiety (TAK-931) as an Orally Active Investigational Antitumor Agent.
J.Med.Chem., 63, 2020
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1NNF
 | | Crystal Structure Analysis of Haemophlius Influenzae Ferric-ion Binding Protein H9Q Mutant Form | | 分子名称: | FE (III) ION, Iron-utilization periplasmic protein, {[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID | | 著者 | Shouldice, S.R, Dougan, D.R, Skene, R.J, Tari, L.W, McRee, D.E, Yu, R.-H, Schryvers, A.B. | | 登録日 | 2003-01-13 | | 公開日 | 2003-04-01 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | High Resolution Structure of an Alternate Form of the Ferric ion Binding Protein from Haemophilus influenzae
J.Biol.Chem., 278, 2003
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1NTG
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1N3L
 | | Crystal structure of a human aminoacyl-tRNA synthetase cytokine | | 分子名称: | GLYCEROL, SULFATE ION, tyrosyl-tRNA synthetase | | 著者 | Yang, X.-L, Skene, R.J, McRee, D.E, Schimmel, P. | | 登録日 | 2002-10-28 | | 公開日 | 2002-11-20 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | Crystal structure of a human aminoacyl-tRNA synthetase cytokine
Proc.Natl.Acad.Sci.USA, 99, 2002
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