6D4Q
 
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 14 (VCC900455) | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6MJY
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6D4V
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 22 (VCC061422) | | 分子名称: | 2-cyclohexyl-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4R
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 18 (VCC399134) | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, hydroxy(3-{4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carbonyl}phenyl)oxoammonium | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4U
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 27 (VCC663664) | | 分子名称: | 2-(2,4-dimethoxyphenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4W
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 35 (VCC620637) | | 分子名称: | 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4T
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054) | | 分子名称: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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6D4S
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597) | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2018-04-18 | | 公開日 | 2019-05-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH.
Eur.J.Med.Chem., 174, 2019
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5OU1
 | | M. thermoresistible IMPDH in complex with IMP and Compound 1 (7759844) | | 分子名称: | (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2017-08-23 | | 公開日 | 2018-03-28 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5OU3
 | | M. thermoresistible IMPDH in complex with IMP and Compound 31 (AT080) | | 分子名称: | (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2017-08-23 | | 公開日 | 2018-03-28 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5OU2
 | | M. thermoresistible IMPDH in complex with IMP and Compound 2 (NMR744) | | 分子名称: | 4-(4-bromophenyl)-1H-imidazole, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | | 登録日 | 2017-08-23 | | 公開日 | 2018-03-28 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
J. Med. Chem., 61, 2018
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5K4X
 | | M. thermoresistible IMPDH in complex with IMP and Compound 1 | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(2~{H}-indazol-6-yl)-3,5-dimethyl-1~{H}-pyrazole-4-sulfonamide | | 著者 | Pacitto, A, Ascher, D.B, Blundell, T.L. | | 登録日 | 2016-05-22 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.37 Å) | | 主引用文献 | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
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5LUQ
 | | Crystal Structure of Human DNA-dependent Protein Kinase Catalytic Subunit (DNA-PKcs) | | 分子名称: | C-terminal fragment of KU80 (KU80ct194), DNA-dependent protein kinase catalytic subunit,DNA-dependent Protein Kinase Catalytic Subunit,DNA-dependent protein kinase catalytic subunit | | 著者 | Sibanda, B.L, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L. | | 登録日 | 2016-09-09 | | 公開日 | 2017-02-15 | | 最終更新日 | 2018-03-28 | | 実験手法 | X-RAY DIFFRACTION (4.3 Å) | | 主引用文献 | DNA-PKcs structure suggests an allosteric mechanism modulating DNA double-strand break repair.
Science, 355, 2017
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5J5R
 | | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor VCC234718 | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cyclohexyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | | 著者 | Pacitto, A, Ascher, D.B, Blundell, T.L. | | 登録日 | 2016-04-03 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The Inosine Monophosphate Dehydrogenase, GuaB2, Is a Vulnerable New Bactericidal Drug Target for Tuberculosis.
ACS Infect Dis, 3, 2017
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5K4Z
 | | M. thermoresistible IMPDH in complex with IMP and Compound 6 | | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, ~{N}-(4-fluorophenyl)-4-(2~{H}-indazol-6-ylsulfamoyl)-3,5-dimethyl-1~{H}-pyrrole-2-carboxamide | | 著者 | Pacitto, A, Ascher, D.B, Blundell, T.L. | | 登録日 | 2016-05-22 | | 公開日 | 2016-10-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Essential but Not Vulnerable: Indazole Sulfonamides Targeting Inosine Monophosphate Dehydrogenase as Potential Leads against Mycobacterium tuberculosis.
ACS Infect Dis, 3, 2017
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4P8Q
 | | Crystal Structure of Human Insulin Regulated Aminopeptidase with Alanine in Active Site | | 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, Leucyl-cystinyl aminopeptidase, ... | | 著者 | Hermans, S.J, Ascher, D.B, Hancock, N.C, Holien, J.K, Michell, B, Morton, C.J, Parker, M.W. | | 登録日 | 2014-03-31 | | 公開日 | 2014-12-03 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Crystal structure of human insulin-regulated aminopeptidase with specificity for cyclic peptides.
Protein Sci., 24, 2015
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4PJ6
 | | Crystal Structure of Human Insulin Regulated Aminopeptidase with Lysine in Active Site | | 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, LYSINE, ... | | 著者 | Hermans, S.J, Ascher, D.B, Hancock, N.C, Holien, J.K, Michell, B, Morton, C.J, Parker, M.W. | | 登録日 | 2014-05-12 | | 公開日 | 2014-12-03 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | | 主引用文献 | Crystal structure of human insulin-regulated aminopeptidase with specificity for cyclic peptides.
Protein Sci., 24, 2015
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4GEJ
 | | N-terminal domain of VDUP-1 | | 分子名称: | CALCIUM ION, Thioredoxin-interacting protein | | 著者 | Polekhina, G, Kok, S.F, Ascher, D.B, Waltham, M. | | 登録日 | 2012-08-02 | | 公開日 | 2013-02-27 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure of the N-terminal domain of human thioredoxin-interacting protein.
Acta Crystallogr.,Sect.D, 69, 2013
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4GEI
 | | N-terminal domain of VDUP-1 | | 分子名称: | Thioredoxin-interacting protein | | 著者 | Polekhina, G, Kok, S.F, Ascher, D.B, Waltham, M. | | 登録日 | 2012-08-02 | | 公開日 | 2013-02-27 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure of the N-terminal domain of human thioredoxin-interacting protein.
Acta Crystallogr.,Sect.D, 69, 2013
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5CS3
 | | The structure of the NK1 fragment of HGF/SF complexed with (H)EPPS | | 分子名称: | 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-SULFONIC ACID, Hepatocyte growth factor | | 著者 | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | | 登録日 | 2015-07-23 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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6Q4Z
 | | Structure of an inactive variant (D94N) of MPT-2, a GDP-Man-dependent mannosyltransferase from Leishmania mexicana, in complex with beta-1,2-mannobiose | | 分子名称: | LmxM MPT-2 D94N, beta-D-mannopyranose-(1-2)-alpha-D-mannopyranose | | 著者 | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Kloehn, J, Viera-Lara, M, Stanton, L, Cobbold, S, Pires, D.E, Hanssen, E, Parker, M.W, Ascher, D.B, Williams, S.J, McConville, M.J, Davies, G.J. | | 登録日 | 2018-12-06 | | 公開日 | 2019-09-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites.
Cell Host Microbe, 26, 2019
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5CP9
 | | The structure of the NK1 fragment of HGF/SF complexed with MB605 | | 分子名称: | 1,2-ETHANEDIOL, 3-(furan-2-yl)propanoic acid, Hepatocyte growth factor | | 著者 | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | | 登録日 | 2015-07-21 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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5COE
 | | The structure of the NK1 fragment of HGF/SF complexed with HEPES | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Hepatocyte growth factor | | 著者 | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Ascher, D.B, Chirgadze, D.Y, Blundell, T.L, Gherardi, E. | | 登録日 | 2015-07-20 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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4ZY8
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5CSQ
 | | The structure of the NK1 fragment of HGF/SF complexed with MOPS | | 分子名称: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Hepatocyte growth factor | | 著者 | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | | 登録日 | 2015-07-23 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding.
Chem Sci, 6, 2015
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