5K55
 
 | | Human muscle fructose-1,6-bisphosphatase E69Q mutant in active R-state in complex with fructose-6-phosphate | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2 | | Authors: | Barciszewski, J, Wisniewski, J, Kolodziejczyk, R, Dzugaj, A, Jaskolski, M, Rakus, D. | | Deposit date: | 2016-05-23 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.977 Å) | | Cite: | Structural studies of human muscle FBPase
To Be Published
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6GQP
 | | Crystal structure of human KDR (VEGFR2) kinase domain in complex with AZD3229-analogue (compound 23) | | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | | Authors: | Hardy, C.J, Schimpl, M, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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5FT6
 | | Crystal structure of the cysteine desulfurase CsdA (S-sulfonic acid) from Escherichia coli at 2.050 Angstroem resolution | | Descriptor: | CYSTEINE DESULFURASE CSDA, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Fernandez, F.J, Arda, A, Lopez-Estepa, M, Aranda, J, Penya-Soler, E, Garces, F, Round, A, Campos-Oliva, R, Bruix, M, Coll, M, Tunon, I, Jimenez-Barbero, J, Vega, M.C. | | Deposit date: | 2016-01-11 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | Mechanism of Sulfur Transfer Across Protein-Protein Interfaces: The Cysteine Desulfurase Model System
Acs Catalysis, 6, 2016
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6UIP
 | | DYRK1A Kinase Domain in Complex with a 6-azaindole Derivative, GNF2133. | | Descriptor: | 4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | DiDonato, M, Spraggon, G. | | Deposit date: | 2019-10-01 | | Release date: | 2020-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Selective DYRK1A Inhibitor for the Treatment of Type 1 Diabetes: Discovery of 6-Azaindole Derivative GNF2133.
J.Med.Chem., 63, 2020
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6W5F
 | | Class D beta-lactamase BSU-2 delta mutant | | Descriptor: | 1,2-ETHANEDIOL, BSU-2delta mutant, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M. | | Deposit date: | 2020-03-13 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A surface loop modulates activity of the Bacillus class D beta-lactamases.
J.Struct.Biol., 211, 2020
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8OKR
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6W82
 | | K2P2.1 (TREK-1), 50 mM K+ | | Descriptor: | CADMIUM ION, DECANE, DODECANE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2020-03-20 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
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6W86
 | | K2P2.1 (TREK-1):ML335 complex, 100 mM K+ | | Descriptor: | CADMIUM ION, DECANE, DODECANE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2020-03-20 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.299 Å) | | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
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1VEE
 | | NMR structure of the hypothetical rhodanese domain At4g01050 from Arabidopsis thaliana | | Descriptor: | proline-rich protein family | | Authors: | Pantoja-Uceda, D, Lopez-Mendez, B, Koshiba, S, Inoue, M, Kigawa, T, Terada, T, Shirouzu, M, Tanaka, A, Seki, M, Shinozaki, K, Yokoyama, S, Guntert, P, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2004-03-30 | | Release date: | 2005-01-25 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the rhodanese homology domain At4g01050(175-295) from Arabidopsis thaliana
Protein Sci., 14, 2005
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6GQL
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 35) | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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7QZU
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 47 | | Descriptor: | (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2022-01-31 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.964 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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7RQ6
 | | Cryo-EM structure of SARS-CoV-2 spike in complex with non-neutralizing NTD-directed CV3-13 Fab isolated from convalescent individual | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CV3-13 Fab heavy chain, ... | | Authors: | Chen, Y, Pozharski, E, Tolbert, W.D, Pazgier, M. | | Deposit date: | 2021-08-05 | | Release date: | 2022-04-20 | | Last modified: | 2023-08-09 | | Method: | ELECTRON MICROSCOPY (4.18 Å) | | Cite: | A Fc-enhanced NTD-binding non-neutralizing antibody delays virus spread and synergizes with a nAb to protect mice from lethal SARS-CoV-2 infection.
Cell Rep, 38, 2022
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7R50
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5FNZ
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6GQK
 | | Crystal structure of human c-KIT kinase domain in complex with AZD3229-analogue (compound 23) | | Descriptor: | Mast/stem cell growth factor receptor Kit, ~{N}-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(1-ethylpyrazol-4-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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6W01
 | | The 1.9 A Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with a Citrate | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-02-28 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of Nsp15 endoribonuclease NendoU from SARS-CoV-2.
Protein Sci., 29, 2020
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7CFO
 | | Crystal structure of human RXRalpha ligand binding domain complexed with CBTF-EE. | | Descriptor: | 1-[3-(2-ethoxyethoxy)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylic acid, GLYCEROL, Retinoic acid receptor RXR-alpha | | Authors: | Watanabe, M, Fujihara, M, Motoyama, T, Kawasaki, M, Yamada, S, Takamura, Y, Ito, S, Makishima, M, Nakano, S, Kakuta, H. | | Deposit date: | 2020-06-27 | | Release date: | 2021-01-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of a "Gatekeeper" Antagonist that Blocks Entry Pathway to Retinoid X Receptors (RXRs) without Allosteric Ligand Inhibition in Permissive RXR Heterodimers.
J.Med.Chem., 64, 2021
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5LN0
 | | Low dose Thaumatin - 760-800 ms. | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Schubert, R, Kapis, S, Heymann, M, Giquel, Y, Bourenkov, G, Schneider, T, Betzel, C, Perbandt, M. | | Deposit date: | 2016-08-02 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution.
IUCrJ, 3, 2016
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5LLQ
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5DCO
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5LH7
 | | High dose Thaumatin - 760-800 ms. | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Schubert, R, Kapis, S, Heymann, M, Giquel, Y, Bourenkov, G, Schneider, T, Betzel, C, Perbandt, M. | | Deposit date: | 2016-07-08 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution.
IUCrJ, 3, 2016
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2V3W
 | | Crystal structure of the benzoylformate decarboxylase variant L461A from Pseudomonas putida | | Descriptor: | BENZOYLFORMATE DECARBOXYLASE, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Gocke, D, Walter, L, Gauchenova, K, Kolter, G, Knoll, M, Berthold, C.L, Schneider, G, Pleiss, J, Mueller, M, Pohl, M. | | Deposit date: | 2007-06-25 | | Release date: | 2008-01-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Rational Protein Design of Thdp-Dependent Enzymes-Engineering Stereoselectivity.
Chembiochem, 9, 2008
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6WOR
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8OOD
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6GQM
 | | Crystal structure of human c-KIT kinase domain in complex with a small molecule inhibitor, AZD3229 | | Descriptor: | CHLORIDE ION, Mast/stem cell growth factor receptor Kit, ~{N}-[4-[[5-fluoranyl-7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenyl]-2-(4-propan-2-yl-1,2,3-triazol-1-yl)ethanamide | | Authors: | Schimpl, M, Hardy, C.J, Ogg, D.J, Overman, R.C, Packer, M.J, Kettle, J.G, Anjum, R, Barry, E, Bhavsar, D, Brown, C, Campbell, A, Goldberg, K, Grondine, M, Guichard, S, Hunt, T, Jones, O, Li, X, Moleva, O, Pearson, S, Shao, W, Smith, A, Smith, J, Stead, D, Stokes, S, Tucker, M, Ye, Y. | | Deposit date: | 2018-06-07 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of N-(4-{[5-Fluoro-7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenyl)-2-[4-(propan-2-yl)-1 H-1,2,3-triazol-1-yl]acetamide (AZD3229), a Potent Pan-KIT Mutant Inhibitor for the Treatment of Gastrointestinal Stromal Tumors.
J. Med. Chem., 61, 2018
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