5TY4
 
 | | MicroED structure of a complex between monomeric TGF-b and its receptor, TbRII, at 2.9 A resolution | | Descriptor: | TGF-beta receptor type-2, mmTGF-b2-7m | | Authors: | Weiss, S.C, de la Cruz, M.J, Hattne, J, Shi, D, Reyes, F.E, Callero, G, Gonen, T. | | Deposit date: | 2016-11-18 | | Release date: | 2017-04-26 | | Last modified: | 2023-10-04 | | Method: | ELECTRON CRYSTALLOGRAPHY (2.9 Å) | | Cite: | Atomic-resolution structures from fragmented protein crystals with the cryoEM method MicroED.
Nat. Methods, 14, 2017
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5U14
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide | | Descriptor: | 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide, Dihydropteroate synthase | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5U2N
 | | Crystal structure of human NAMPT with A-1326133 | | Descriptor: | N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | | Deposit date: | 2016-11-30 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors.
Mol. Cancer Ther., 16, 2017
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5O64
 | | From macrocrystals to microcrystals: a strategy for membrane protein serial crystallography | | Descriptor: | 15-cis-1,2-dihydroneurosporene, BACTERIOCHLOROPHYLL B, BACTERIOPHEOPHYTIN B, ... | | Authors: | Dods, R, Baath, P, Branden, G, Neutze, R. | | Deposit date: | 2017-06-05 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | From Macrocrystals to Microcrystals: A Strategy for Membrane Protein Serial Crystallography.
Structure, 25, 2017
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5TX6
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5O4G
 | | HER2 in complex with Fab MF3958 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MF3958 FAB heavy chain, ... | | Authors: | De Nardis, C, Gros, P. | | Deposit date: | 2017-05-29 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Unbiased Combinatorial Screening Identifies a Bispecific IgG1 that Potently Inhibits HER3 Signaling via HER2-Guided Ligand Blockade.
Cancer Cell, 33, 2018
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5U0W
 | | E. coli dihydropteroate synthase complexed with 9-methylguanine | | Descriptor: | 9-METHYLGUANINE, ACETIC ACID, Dihydropteroate synthase | | Authors: | Chhabra, S, Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.968 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5TR4
 | | Structure of Ubiquitin activating enzyme (Uba1) in complex with ubiquitin and TAK-243 | | Descriptor: | Ubiquitin, Ubiquitin-activating enzyme E1 1, [(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate | | Authors: | Sintchak, M.D. | | Deposit date: | 2016-10-25 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identification and Characterization of a Small Molecule Inhibitor of the Ubiquitin Activating Enzyme (TAK-243)
To be published
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5U3I
 | | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | | Descriptor: | 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | | Deposit date: | 2016-12-02 | | Release date: | 2017-02-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
ACS Med Chem Lett, 8, 2017
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5U11
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide | | Descriptor: | 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide, Dihydropteroate synthase | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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5TW2
 | | Structure of mouse CD1d with bound alpha-galactosylsphingamide JG168 | | Descriptor: | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M, Wang, J. | | Deposit date: | 2016-11-11 | | Release date: | 2017-09-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Galactosylsphingamides: new alpha-GalCer analogues to probe the F'-pocket of CD1d.
Sci Rep, 7, 2017
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5TX2
 | | Miniature TGF-beta2 3-mutant monomer | | Descriptor: | Transforming growth factor beta-2 | | Authors: | Taylor, A.B, Kim, S.K, Hart, P.J, Hinck, A.P. | | Deposit date: | 2016-11-15 | | Release date: | 2017-03-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | An engineered transforming growth factor beta (TGF-beta ) monomer that functions as a dominant negative to block TGF-beta signaling.
J. Biol. Chem., 292, 2017
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5TJ7
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5TJQ
 | | Structure of WWP2 2,3-linker-HECT | | Descriptor: | NEDD4-like E3 ubiquitin-protein ligase WWP2,NEDD4-like E3 ubiquitin-protein ligase WWP2 | | Authors: | Chen, Z, Gabelli, S.B. | | Deposit date: | 2016-10-04 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A Tunable Brake for HECT Ubiquitin Ligases.
Mol. Cell, 66, 2017
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5N5S
 | | Crystal structure of aldehyde dehydrogenase 21 (ALDH21) from Physcomitrella patens in complex with NADP+ | | Descriptor: | 1,2-ETHANEDIOL, Aldehyde dehydrogenase 21 (ALDH21), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Kopecny, D, Vigouroux, A, Briozzo, P, Morera, S. | | Deposit date: | 2017-02-14 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The ALDH21 gene found in lower plants and some vascular plants codes for a NADP(+) -dependent succinic semialdehyde dehydrogenase.
Plant J., 92, 2017
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5SVD
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5NHR
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5SX6
 | | Crystal structure of the catalase-peroxidase KatG of B. pseudomallei at pH 6.5 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Catalase-peroxidase, ... | | Authors: | Loewen, P.C. | | Deposit date: | 2016-08-09 | | Release date: | 2016-08-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Roles for Arg426 and Trp111 in the modulation of NADH oxidase activity of the catalase-peroxidase KatG from Burkholderia pseudomallei inferred from pH-induced structural changes.
Biochemistry, 45, 2006
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5NIV
 | | Crystal structure of 5D3 Fab | | Descriptor: | Heavy chain of 5D3 Fab, Light chain of 5D3 Fab | | Authors: | Manolaridis, I, Locher, K.P. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Structure of the human multidrug transporter ABCG2.
Nature, 546, 2017
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5T2W
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5UIR
 | | Crystal structure of IRAK4 in complex with compound 11 | | Descriptor: | 5-(4-cyanophenyl)-3-[(propan-2-yl)oxy]naphthalene-2-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Han, S, Chang, J.S. | | Deposit date: | 2017-01-14 | | Release date: | 2017-05-24 | | Last modified: | 2017-07-26 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Discovery of Clinical Candidate 1-{[(2S,3S,4S)-3-Ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy}-7-methoxyisoquinoline-6-carboxamide (PF-06650833), a Potent, Selective Inhibitor of Interleukin-1 Receptor Associated Kinase 4 (IRAK4), by Fragment-Based Drug Design.
J. Med. Chem., 60, 2017
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5UQ2
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5V3Z
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5O4O
 | | HER3 in complex with Fab MF3178 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, MF3178 FAB heavy chain, ... | | Authors: | De Nardis, C, Gros, P. | | Deposit date: | 2017-05-30 | | Release date: | 2018-05-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Unbiased Combinatorial Screening Identifies a Bispecific IgG1 that Potently Inhibits HER3 Signaling via HER2-Guided Ligand Blockade.
Cancer Cell, 33, 2018
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5O54
 | | Glycogen Phosphorylase b in complex with 29a | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(5-phenyl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4-diol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2017-05-31 | | Release date: | 2017-09-27 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Nanomolar Inhibitors of Glycogen Phosphorylase Based on beta-d-Glucosaminyl Heterocycles: A Combined Synthetic, Enzyme Kinetic, and Protein Crystallography Study.
J. Med. Chem., 60, 2017
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