3ZVV
 
 | | Fragment Bound to PI3Kinase gamma | | Descriptor: | 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine, PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | Authors: | 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. | | Deposit date: | 2011-07-27 | | Release date: | 2011-09-28 | | Last modified: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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4NB4
 | | Pantothenamide-bound Pantothenate kinase from Staphylococcus aureus | | Descriptor: | 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, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Smil, D, Park, H.W. | | Deposit date: | 2013-10-22 | | Release date: | 2014-03-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | 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
 | | Pantothenamide-bound Pantothenate Kinase from Klebsiella pneumoniae | | Descriptor: | (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, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Kim, K.P, Smil, D, Park, H.W. | | Deposit date: | 2013-10-28 | | Release date: | 2014-02-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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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5IDH
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5IJ6
 | | Crystal structure of Enterococcus faecalis lipoate-protein ligase A (lplA-1) in complex with lipoic acid | | Descriptor: | CHLORIDE ION, LIPOIC ACID, Lipoate--protein ligase, ... | | Authors: | Hughes, S.J, Lyle, A.G, Song, J.H, Antoshchenko, T, Park, H. | | Deposit date: | 2016-03-01 | | Release date: | 2017-03-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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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5ICL
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5IBY
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5JIC
 | | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(5-methoxypentyl)-beta-alaninamide, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Mottaghi, K, Barnard, L, Strauss, E, Park, H. | | Deposit date: | 2016-04-22 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 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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5EVZ
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-20 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5F2R
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMP-PCP | | Descriptor: | 78 kDa glucose-regulated protein, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-12-02 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5EXW
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ATP | | Descriptor: | 7-deazaadenosine-5'-triphosphate, 78 kDa glucose-regulated protein | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-24 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5F1X
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ATP | | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-30 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5EY4
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ATP | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 78 kDa glucose-regulated protein | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-24 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5F0X
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ADP and inorganic phosphate | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYADENOSINE-5'-DIPHOSPHATE, 78 kDa glucose-regulated protein, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-28 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5EX5
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate | | Descriptor: | 7-deazaadenosine-5'-diphosphate, 78 kDa glucose-regulated protein, MAGNESIUM ION, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-23 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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7ZNT
 | | CRYSTAL STRUCTURE OF AT7 IN COMPLEX WITH THE SECOND BROMODOMAIN OF HUMAN BRD4 AND PVHL:ELONGINC:ELONGINB | | Descriptor: | (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, ... | | Authors: | Hughes, S.J, Casement, R, Ciulli, A. | | Deposit date: | 2022-04-22 | | Release date: | 2022-09-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Functional E3 ligase hotspots and resistance mechanisms to small-molecule degraders.
Nat.Chem.Biol., 19, 2023
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6SIS
 | | Crystal structure of macrocyclic PROTAC 1 in complex with the second bromodomain of human Brd4 and pVHL:ElonginC:ElonginB | | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | | Authors: | Hughes, S.J, Testa, A, Ciulli, A. | | Deposit date: | 2019-08-10 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure-Based Design of a Macrocyclic PROTAC.
Angew.Chem.Int.Ed.Engl., 59, 2020
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3ZW3
 | | Fragment based discovery of a novel and selective PI3 Kinase inhibitor | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2011-07-28 | | Release date: | 2011-09-28 | | Last modified: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
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5ELZ
 | | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-(1,3-benzodioxol-5-ylmethyl)-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | Authors: | Mottaghi, K, Hughes, S.J, Tempel, W, Hong, B, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-11-05 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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
 | | Crystal structure of human BRD9 bromodomain in complex with a PROTAC | | Descriptor: | (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 | | Authors: | Hughes, S.J, Zoppi, V, Ciulli, A. | | Deposit date: | 2018-09-11 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 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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2YIX
 | | Triazolopyridine Inhibitors of p38 | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2011-05-17 | | Release date: | 2011-11-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 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
 | | triazolopyridine inhibitors of p38 kinase. | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2011-05-16 | | Release date: | 2011-11-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
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2YIW
 | | triazolopyridine inhibitors of p38 kinase | | Descriptor: | 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 | | Authors: | 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. | | Deposit date: | 2011-05-17 | | Release date: | 2011-11-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
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4M7Y
 | | Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-pentyl-beta-alaninamide, PHOSPHATE ION, ... | | Authors: | Mottaghi, K, Hong, B, Tempel, W, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-12 | | Release date: | 2014-09-03 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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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