3ZVV
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![BU of 3zvv by Molmil](/molmil-images/mine/3zvv) | Fragment Bound to PI3Kinase gamma | 分子名称: | 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | 著者 | Hughes, S.J, Milan, D.S, Kilty, I.C, Lewthwaite, R.A, Mathias, J.P, O'Reilly, M.A, Phelan, A, Baldock, D.A, Brown, D.G. | 登録日 | 2011-07-27 | 公開日 | 2011-09-28 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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4NB4
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![BU of 4nb4 by Molmil](/molmil-images/mine/4nb4) | Pantothenamide-bound Pantothenate kinase from Staphylococcus aureus | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | 著者 | Hughes, S.J, Antoshchenko, T, Smil, D, Park, H.W. | 登録日 | 2013-10-22 | 公開日 | 2014-03-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus. Proteins, 82, 2014
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4NE2
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![BU of 4ne2 by Molmil](/molmil-images/mine/4ne2) | Pantothenamide-bound Pantothenate Kinase from Klebsiella pneumoniae | 分子名称: | (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Hughes, S.J, Antoshchenko, T, Kim, K.P, Smil, D, Park, H.W. | 登録日 | 2013-10-28 | 公開日 | 2014-02-26 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus. Proteins, 82, 2014
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5F2R
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![BU of 5f2r by Molmil](/molmil-images/mine/5f2r) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMP-PCP | 分子名称: | 78 kDa glucose-regulated protein, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | 登録日 | 2015-12-02 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5EXW
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![BU of 5exw by Molmil](/molmil-images/mine/5exw) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ATP | 分子名称: | 7-deazaadenosine-5'-triphosphate, 78 kDa glucose-regulated protein | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | 登録日 | 2015-11-24 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5F1X
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![BU of 5f1x by Molmil](/molmil-images/mine/5f1x) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP | 分子名称: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | 登録日 | 2015-11-30 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5EY4
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![BU of 5ey4 by Molmil](/molmil-images/mine/5ey4) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ATP | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 78 kDa glucose-regulated protein | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | 登録日 | 2015-11-24 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5F0X
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![BU of 5f0x by Molmil](/molmil-images/mine/5f0x) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ADP and inorganic phosphate | 分子名称: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYADENOSINE-5'-DIPHOSPHATE, 78 kDa glucose-regulated protein, ... | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | 登録日 | 2015-11-28 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5EX5
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![BU of 5ex5 by Molmil](/molmil-images/mine/5ex5) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate | 分子名称: | 7-deazaadenosine-5'-diphosphate, 78 kDa glucose-regulated protein, MAGNESIUM ION, ... | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | 登録日 | 2015-11-23 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5EVZ
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![BU of 5evz by Molmil](/molmil-images/mine/5evz) | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | 分子名称: | 78 kDa glucose-regulated protein, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | 登録日 | 2015-11-20 | 公開日 | 2016-06-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. Plos One, 11, 2016
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5IDH
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![BU of 5idh by Molmil](/molmil-images/mine/5idh) | |
5IJ6
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![BU of 5ij6 by Molmil](/molmil-images/mine/5ij6) | Crystal structure of Enterococcus faecalis lipoate-protein ligase A (lplA-1) in complex with lipoic acid | 分子名称: | CHLORIDE ION, LIPOIC ACID, Lipoate--protein ligase, ... | 著者 | Hughes, S.J, Lyle, A.G, Song, J.H, Antoshchenko, T, Park, H. | 登録日 | 2016-03-01 | 公開日 | 2017-03-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structure of Enterococcus faecalis lipoate-protein ligase A (lplA-1) in complex with lipoic acid to be published
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5ICH
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![BU of 5ich by Molmil](/molmil-images/mine/5ich) | |
5IBY
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![BU of 5iby by Molmil](/molmil-images/mine/5iby) | |
5ICL
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![BU of 5icl by Molmil](/molmil-images/mine/5icl) | |
5JIC
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![BU of 5jic by Molmil](/molmil-images/mine/5jic) | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide, ... | 著者 | Hughes, S.J, Antoshchenko, T, Mottaghi, K, Barnard, L, Strauss, E, Park, H. | 登録日 | 2016-04-22 | 公開日 | 2016-08-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product. Acs Infect Dis., 2, 2016
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6HM0
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![BU of 6hm0 by Molmil](/molmil-images/mine/6hm0) | Crystal structure of human BRD9 bromodomain in complex with a PROTAC | 分子名称: | (2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 9 | 著者 | Hughes, S.J, Zoppi, V, Ciulli, A. | 登録日 | 2018-09-11 | 公開日 | 2019-01-16 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7. J.Med.Chem., 62, 2019
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7ZNT
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![BU of 7znt by Molmil](/molmil-images/mine/7znt) | CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB | 分子名称: | (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Elongin-B, ... | 著者 | Hughes, S.J, Casement, R, Ciulli, A. | 登録日 | 2022-04-22 | 公開日 | 2022-09-14 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Functional E3 ligase hotspots and resistance mechanisms to small-molecule degraders. Nat.Chem.Biol., 19, 2023
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3ZW3
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![BU of 3zw3 by Molmil](/molmil-images/mine/3zw3) | Fragment based discovery of a novel and selective PI3 Kinase inhibitor | 分子名称: | N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | 著者 | Brown, D.G, Hughes, S.J, Milan, D.S, Kilty, I.C, Lewthwaite, R.A, Mathias, J.P, O'Reilly, M.A, Pannifer, A, Phelan, A, Baldock, D.A. | 登録日 | 2011-07-28 | 公開日 | 2011-09-28 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Fragment based discovery of a novel and selective PI3 kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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6SIS
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![BU of 6sis by Molmil](/molmil-images/mine/6sis) | Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB | 分子名称: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | 著者 | Hughes, S.J, Testa, A, Ciulli, A. | 登録日 | 2019-08-10 | 公開日 | 2019-12-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Structure-Based Design of a Macrocyclic PROTAC. Angew.Chem.Int.Ed.Engl., 59, 2020
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5ELZ
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![BU of 5elz by Molmil](/molmil-images/mine/5elz) | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | 著者 | Mottaghi, K, Hughes, S.J, Tempel, W, Hong, B, Park, H, Structural Genomics Consortium (SGC) | 登録日 | 2015-11-05 | 公開日 | 2016-08-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product. Acs Infect Dis., 2, 2016
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2YIW
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![BU of 2yiw by Molmil](/molmil-images/mine/2yiw) | triazolopyridine inhibitors of p38 kinase | 分子名称: | 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefamiak, M.H, Yeadon, M. | 登録日 | 2011-05-17 | 公開日 | 2011-11-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem., 54, 2011
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2YIS
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![BU of 2yis by Molmil](/molmil-images/mine/2yis) | triazolopyridine inhibitors of p38 kinase. | 分子名称: | 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Millan, D.S, Anderson, M, Bazin, R, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniack, M.H, Yeadon, M. | 登録日 | 2011-05-16 | 公開日 | 2011-11-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem., 54, 2011
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2YIX
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![BU of 2yix by Molmil](/molmil-images/mine/2yix) | Triazolopyridine Inhibitors of p38 | 分子名称: | 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, MITOGEN-ACTIVATED PROTEIN KINASE 14 | 著者 | Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Han, s, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthawaite, R.A, Mahke, A, Marr, E, Mathias, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniak, M.H, Yeadon, M. | 登録日 | 2011-05-17 | 公開日 | 2011-11-30 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease. J.Med.Chem., 54, 2011
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4M7X
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![BU of 4m7x by Molmil](/molmil-images/mine/4m7x) | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | 著者 | Mottaghi, K, Hong, B, Tempel, W, Park, H. | 登録日 | 2013-08-12 | 公開日 | 2014-09-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product. ACS Infect Dis, 2, 2016
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