5UEX
 
 | | BRD4_BD2_A-1497627 | | Descriptor: | 17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEU
 | | BRD4_BD2_A-1107604 | | Descriptor: | Bromodomain-containing protein 4, methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UF0
 | | BRD4_BD2-A-35165 | | Descriptor: | 2-methyl-5-(methylamino)-6-phenylpyridazin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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5UEZ
 | | BRD4_BD2_A-1342843 | | Descriptor: | 5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one, Bromodomain-containing protein 4 | | Authors: | Park, C.H. | | Deposit date: | 2017-01-03 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Fragment-Based, Structure-Enabled Discovery of Novel Pyridones and Pyridone Macrocycles as Potent Bromodomain and Extra-Terminal Domain (BET) Family Bromodomain Inhibitors.
J. Med. Chem., 60, 2017
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6PEO
 | | Cryo-EM structure of alpha-synuclein H50Q Narrow Fibril | | Descriptor: | Alpha-synuclein | | Authors: | Boyer, D.R, Li, B, Sawaya, M.R, Jiang, L, Eisenberg, D.S. | | Deposit date: | 2019-06-20 | | Release date: | 2019-11-27 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structures of fibrils formed by alpha-synuclein hereditary disease mutant H50Q reveal new polymorphs.
Nat.Struct.Mol.Biol., 26, 2019
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2X6D
 | | Aurora-A bound to an inhibitor | | Descriptor: | 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6, SULFATE ION | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-02-17 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.796 Å) | | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
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2X6E
 | | Aurora-A bound to an inhibitor | | Descriptor: | 6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-02-17 | | Release date: | 2010-07-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
J. Med. Chem., 53, 2010
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7RI9
 | | The structure of BAM in MSP1E3D1 at 6.9 Angstrom resolution | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (6.9 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RJ5
 | | The structure of BAM in complex with EspP at 7 Angstrom resolution | | Descriptor: | Maltodextrin-binding protein,Autotransporter outer membrane beta-barrel domain-containing protein chimera, Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-20 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (7 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RI6
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7RI4
 | | Structure of a BAM/EspP(beta9-12) hybrid-barrel intermediate | | Descriptor: | EspPbeta9-12, Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RI5
 | | Structure of a BAM in MSP1E3D1 nanodiscs at 4 Angstrom resolution | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RI8
 | | The structure of BAM in MSP2N2 nanodiscs | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (7.5 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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7RI7
 | | The structure of BAM in MSP1D1 nanodiscs | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Wu, R.R, Noinaj, N. | | Deposit date: | 2021-07-19 | | Release date: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (8 Å) | | Cite: | Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM.
Nat Commun, 12, 2021
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2XNE
 | | Structure of Aurora-A bound to an imidazopyrazine inhibitor | | Descriptor: | 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-08-02 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
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2XNG
 | | Structure of Aurora-A bound to a selective imidazopyrazine inhibitor | | Descriptor: | N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide, SERINE/THREONINE-PROTEIN KINASE 6 | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2010-08-02 | | Release date: | 2010-09-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.605 Å) | | Cite: | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells.
Bioorg. Med. Chem. Lett., 20, 2010
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6UFR
 | | Structure of recombinantly assembled E46K alpha-synuclein fibrils | | Descriptor: | Alpha-synuclein | | Authors: | Eisenberg, D.S, Boyer, D.R, Sawaya, M.R, Li, B, Jiang, L. | | Deposit date: | 2019-09-24 | | Release date: | 2020-02-19 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | The alpha-synuclein hereditary mutation E46K unlocks a more stable, pathogenic fibril structure.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4OLS
 | | The amidase-2 domain of LysGH15 | | Descriptor: | Endolysin, FE (III) ION, MAGNESIUM ION, ... | | Authors: | Gu, J, Ouyang, S, Liu, Z.J, Han, W. | | Deposit date: | 2014-01-24 | | Release date: | 2014-06-04 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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4OLK
 | | The CHAP domain of LysGH15 | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Endolysin | | Authors: | Gu, J, Ouyang, S, Liu, Z.J, Han, W. | | Deposit date: | 2014-01-24 | | Release date: | 2014-05-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.694 Å) | | Cite: | Structural and biochemical characterization reveals LysGH15 as an unprecedented "EF-hand-like" calcium-binding phage lysin.
Plos Pathog., 10, 2014
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2H96
 | | Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors | | Descriptor: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ... | | Authors: | Abad-Zapatero, C. | | Deposit date: | 2006-06-09 | | Release date: | 2006-07-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006
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7LH7
 | | Crystal structure of BCL-XL in complex with a benzothiazole-based inhibitor | | Descriptor: | Bcl-2-like protein 1, N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide | | Authors: | Judge, R.A, Tao, Z. | | Deposit date: | 2021-01-21 | | Release date: | 2021-06-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.409 Å) | | Cite: | Structure-Based Design of A-1293102, a Potent and Selective BCL-XL Inhibitor
ACS Medicinal Chemistry Letters, 12, 2021
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2FIE
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2FIX
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4B0G
 | | Complex of Aurora-A bound to an Imidazopyridine-based inhibitor | | Descriptor: | 6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine, AURORA KINASE A, SULFATE ION | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2012-07-02 | | Release date: | 2013-03-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Optimization of Imidazo[4,5-B]Pyridine-Based Kinase Inhibitors: Identification of a Dual Flt3/Aurora Kinase Inhibitor as an Orally Bioavailable Preclinical Development Candidate for the Treatment of Acute Myeloid Leukemia.
J.Med.Chem., 55, 2012
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4BYJ
 | | Aurora A kinase bound to a highly selective imidazopyridine inhibitor | | Descriptor: | (S)-N-(1-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)pyrrolidin-3-yl)acetamide, AURORA KINASE A | | Authors: | Joshi, A, Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2013-07-19 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Aurora Isoform Selectivity: Design and Synthesis of Imidazo[4,5-B]Pyridine Derivatives as Highly Selective Inhibitors of Aurora-A Kinase in Cells.
J.Med.Chem., 56, 2013
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