6W8H
 
 | | H-PGDS complexed with inhibitor 1Y | | Descriptor: | 1,2-ETHANEDIOL, 7-cyclopropyl-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,8-naphthyridine-3-carboxamide, GLUTATHIONE, ... | | Authors: | Shewchuk, L.M, Ward, P. | | Deposit date: | 2020-03-20 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.
Bioorg.Med.Chem., 28, 2020
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6W58
 | | hPGDS complexed with an aza-quinoline | | Descriptor: | 7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase | | Authors: | Elkins, P.A, Ward, P. | | Deposit date: | 2020-03-12 | | Release date: | 2020-11-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.395 Å) | | Cite: | The exploration of aza-quinolines as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors with low brain exposure.
Bioorg.Med.Chem., 28, 2020
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6OW2
 | | X-ray Structure of Polypeptide Deformylase | | Descriptor: | (2R)-2-(cyclopentylmethyl)-N'-{5-fluoro-6-[(9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-2-methylpyrimidin-4-yl}-3-[hydroxy(hydroxymethyl)amino]propanehydrazide, NICKEL (II) ION, Peptide deformylase | | Authors: | Campobasso, N, Spletstoser, J, Ward, P. | | Deposit date: | 2019-05-09 | | Release date: | 2019-06-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of piperazic acid peptide deformylase inhibitors with in vivo activity for respiratory tract and skin infections.
Bioorg.Med.Chem.Lett., 29, 2019
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6YZ5
 | | H11-D4 complex with SARS-CoV-2 RBD | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Naismith, J.H, Huo, J, Mikolajek, H, Ward, P, Dumoux, M, Owens, R.J, Le Bas, A. | | Deposit date: | 2020-05-06 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | H11-D4 complex with SARS-CoV-2 RBD
To Be Published
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6ZBP
 | | H11-H4 complex with SARS-CoV-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, H11-H4, SULFATE ION, ... | | Authors: | Naismith, J.H, Huo, J, Mikolajek, H, Ward, P, Dumoux, M, Owens, R.J, LeBas, A. | | Deposit date: | 2020-06-08 | | Release date: | 2020-07-29 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | H11-D4 complex with SARS-CoV-2 RBD
To Be Published
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3E88
 | | Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, Glycogen synthase kinase-3 beta peptide, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3E8C
 | | Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor peptide | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-11-18 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3E87
 | | Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors | | Descriptor: | Glycogen synthase kinase-3 beta peptide, N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3E8D
 | | Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, Glycogen synthase kinase-3 beta peptide, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3E8E
 | | Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, PKI inhibitor peptide, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-11-18 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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5OB5
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4NEU
 | | X-ray structure of Receptor Interacting Protein 1 (RIP1)kinase domain with a 1-aminoisoquinoline inhibitor | | Descriptor: | 1-[4-(1-aminoisoquinolin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea, MAGNESIUM ION, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Nolte, R.T, Ward, P, kahler, K.M, Campobasso, N. | | Deposit date: | 2013-10-30 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis.
ACS Med Chem Lett, 4, 2013
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5TX5
 | | Rip1 Kinase ( flag 1-294, C34A, C127A, C233A, C240A) with GSK772 | | Descriptor: | 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide, Receptor-interacting serine/threonine-protein kinase 1 | | Authors: | Campobasso, N, Ward, P, Thrope, J. | | Deposit date: | 2016-11-15 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
J. Med. Chem., 60, 2017
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1B3N
 | | BETA-KETOACYL CARRIER PROTEIN SYNTHASE AS A DRUG TARGET, IMPLICATIONS FROM THE CRYSTAL STRUCTURE OF A COMPLEX WITH THE INHIBITOR CERULENIN. | | Descriptor: | (2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,TRANS-DODECADIENAMIDE, PROTEIN (KETOACYL ACYL CARRIER PROTEIN SYNTHASE 2) | | Authors: | Moche, M, Schneider, G, Edwards, P, Dehesh, K, Lindqvist, Y. | | Deposit date: | 1998-12-14 | | Release date: | 1999-04-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of the complex between the antibiotic cerulenin and its target, beta-ketoacyl-acyl carrier protein synthase.
J.Biol.Chem., 274, 1999
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6G79
 | | Coupling specificity of heterotrimeric Go to the serotonin 5-HT1B receptor | | Descriptor: | 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium, 5-hydroxytryptamine receptor 1B, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Garcia-Nafria, J, Nehme, R, Edwards, P, Tate, C.G. | | Deposit date: | 2018-04-05 | | Release date: | 2018-06-20 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Cryo-EM structure of the serotonin 5-HT1Breceptor coupled to heterotrimeric Go.
Nature, 558, 2018
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1YYH
 | | Crystal structure of the human Notch 1 ankyrin domain | | Descriptor: | Notch 1, ankyrin domain | | Authors: | Ehebauer, M.T, Chirgadze, D.Y, Hayward, P, Martinez-Arias, A, Blundell, T.L. | | Deposit date: | 2005-02-25 | | Release date: | 2005-08-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | High-resolution crystal structure of the human Notch 1 ankyrin domain
Biochem.J., 392, 2005
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1E5M
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1KAS
 | | BETA-KETOACYL-ACP SYNTHASE II FROM ESCHERICHIA COLI | | Descriptor: | BETA-KETOACYL ACP SYNTHASE II | | Authors: | Huang, W, Jia, J, Edwards, P, Dehesh, K, Schneider, G, Lindqvist, Y. | | Deposit date: | 1997-12-22 | | Release date: | 1999-03-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of beta-ketoacyl-acyl carrier protein synthase II from E.coli reveals the molecular architecture of condensing enzymes.
EMBO J., 17, 1998
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1QXX
 | | CRYSTAL STRUCTURE OF THE C-TERMINAL DOMAIN OF TONB | | Descriptor: | TonB protein | | Authors: | Koedding, J, Howard, P, Kaufmann, L, Polzer, P, Lustig, A, Welte, W. | | Deposit date: | 2003-09-09 | | Release date: | 2004-04-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Dimerization of TonB is not essential for its binding to the outer membrane siderophore receptor FhuA of Escherichia coli.
J.Biol.Chem., 279, 2004
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2KUY
 | | Structure of Glycocin F | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Prebacteriocin glycocin F | | Authors: | Venugopal, H, Edwards, P, Schwalbe, M, Claridge, J, Stepper, J, Patchett, M, Loo, T, Libich, D, Norris, G, Pascal, S. | | Deposit date: | 2010-03-01 | | Release date: | 2011-05-04 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structural, dynamic, and chemical characterization of a novel s-glycosylated bacteriocin.
Biochemistry, 50, 2011
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