8QU2
 
 | | NF-YB/C Heterodimer in Complex with a 16-mer NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FORMIC ACID, ... | | Authors: | Durukan, C, Arbore, F, Klintrot, C.I.R, Grossmann, T.N, Hennig, S. | | Deposit date: | 2023-10-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Binding Dynamics of a Stapled Peptide Targeting the Transcription Factor NF-Y.
Chembiochem, 25, 2024
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8R15
 | | Crystal structure of Fusarium oxysporum NADase I | | Descriptor: | GLYCEROL, TNT domain-containing protein, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M. | | Deposit date: | 2023-11-01 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Evolution of fungal tuberculosis necrotizing toxin (TNT) domain-containing enzymes reveals divergent adaptations to enhance NAD cleavage.
Protein Sci., 33, 2024
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8QWJ
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9NND
 | | Structure of the HERV-K (HML-2) spike complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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: | Shaked, R, Katz, M, Diskin, R. | | Deposit date: | 2025-03-05 | | Release date: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.13 Å) | | Cite: | The prefusion structure of the HERV-K spike complex
To Be Published
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9NYO
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9R2L
 | | De novo designed N37 protein fold | | Descriptor: | ACETATE ION, ETHANOLAMINE, N37, ... | | Authors: | Pacesa, M, Miao, Y, Georgeon, S, Schmidt, J, Correia, B.E. | | Deposit date: | 2025-04-30 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Reimagine accessibility of protein space with generative model
To Be Published
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9R2R
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9R2V
 | | De novo designed M16 protein fold | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, FORMIC ACID, ... | | Authors: | Pacesa, M, Miao, Y, Georgeon, S, Schmidt, J, Correia, B.E. | | Deposit date: | 2025-05-01 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Reimagine accessibility of protein space with generative model
To Be Published
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9NA5
 | | IRAK4 in Complex with Compound 24 | | Descriptor: | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-4-({(1s,4S)-4-[1-(difluoromethyl)-1H-pyrazol-4-yl]cyclohexyl}amino)-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | Authors: | Ferrao, R, Lansdon, E.B. | | Deposit date: | 2025-02-11 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-18 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Discovery of Edecesertib (GS-5718): A Potent, Selective Inhibitor of IRAK4.
J.Med.Chem., 68, 2025
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9R2O
 | | De novo designed N5 protein fold | | Descriptor: | N5, POTASSIUM ION, THIOCYANATE ION | | Authors: | Pacesa, M, Miao, Y, Georgeon, S, Schmidt, J, Correia, B.E. | | Deposit date: | 2025-04-30 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Reimagine accessibility of protein space with generative model
To Be Published
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9NA2
 | | IRAK4 in Complex with Compound 9 | | Descriptor: | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(methylamino)pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Interleukin-1 receptor-associated kinase 4 | | Authors: | Ferrao, R, Lansdon, E.B. | | Deposit date: | 2025-02-11 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-18 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of Edecesertib (GS-5718): A Potent, Selective Inhibitor of IRAK4.
J.Med.Chem., 68, 2025
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9NA3
 | | IRAK4 in Complex with Compound 15 | | Descriptor: | (6P)-6-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-hydroxybicyclo[2.2.2]octan-1-yl)amino]pyridine-3-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Ferrao, R, Lansdon, E.B. | | Deposit date: | 2025-02-11 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of Edecesertib (GS-5718): A Potent, Selective Inhibitor of IRAK4.
J.Med.Chem., 68, 2025
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9NA4
 | | IRAK4 in Complex with Compound 18 | | Descriptor: | Interleukin-1 receptor-associated kinase 4, methyl {[(1S,3s)-3-{[(2P)-2-[(8R)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-5-{[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl}pyridin-4-yl]amino}cyclobutyl]methyl}carbamate | | Authors: | Ferrao, R, Lansdon, E.B. | | Deposit date: | 2025-02-11 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-18 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery of Edecesertib (GS-5718): A Potent, Selective Inhibitor of IRAK4.
J.Med.Chem., 68, 2025
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9NA6
 | | IRAK4 in Complex with Compound 34 | | Descriptor: | (6P)-4-{[(1S)-1-cyanoethyl]amino}-6-[(8S)-3-cyanopyrrolo[1,2-b]pyridazin-7-yl]-N-[(2S)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide, Interleukin-1 receptor-associated kinase 4, SULFATE ION | | Authors: | Ferrao, R, Lansdon, E.B. | | Deposit date: | 2025-02-11 | | Release date: | 2025-05-28 | | Last modified: | 2025-06-18 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Discovery of Edecesertib (GS-5718): A Potent, Selective Inhibitor of IRAK4.
J.Med.Chem., 68, 2025
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9QMP
 | | E.coli seryl-tRNA synthetase | | Descriptor: | Serine--tRNA ligase | | Authors: | Cusack, S. | | Deposit date: | 2025-03-24 | | Release date: | 2025-05-14 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | A second class of synthetase structure revealed by X-ray analysis of Escherichia coli seryl-tRNA synthetase at 2.5 A.
Nature, 347, 1990
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7ZGE
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7ZF0
 | | Crystal structure of UGT85B1 from Sorghum bicolor in complex with UDP and p-hydroxymandelonitrile | | Descriptor: | (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE, 1,2-ETHANEDIOL, Cyanohydrin beta-glucosyltransferase, ... | | Authors: | Putkaradze, N, Fredslund, F, Welner, D.H. | | Deposit date: | 2022-03-31 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided engineering of key amino acids in UGT85B1 controlling substrate and stereo-specificity in aromatic cyanogenic glucoside biosynthesis.
Plant J., 111, 2022
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7Z58
 | | Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin | | Descriptor: | 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2022-03-08 | | Release date: | 2023-03-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7ZFM
 | | Engineered Protein Targeting the Zika Viral Envelope Fusion Loop | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, HEXAETHYLENE GLYCOL, ... | | Authors: | Athayde, D, Archer, M, Viana, I.F.T, Adan, W.C.S, Xavier, L.S.S, Lins, R.D. | | Deposit date: | 2022-04-01 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.711 Å) | | Cite: | In Vitro Neutralisation of Zika Virus by an Engineered Protein Targeting the Viral Envelope Fusion Loop
SSRN, 2022
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4TNJ
 | | RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 4.5 A resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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4TNI
 | | RT XFEL structure of Photosystem II 500 ms after the third illumination at 4.6 A resolution | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | | Deposit date: | 2014-06-04 | | Release date: | 2014-07-09 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (4.6 Å) | | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.
Nat Commun, 5, 2014
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7ZIE
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7ZJV
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7ZJU
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7ZAV
 | | GPC3-Unc5D octamer structure and role in cell migration | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glypican-3 | | Authors: | Akkermans, O, Delloye-Bourgeois, C, Peregrina, C, Carrasquero, M, Kokolaki, M, Berbeira-Santana, M, Chavent, M, Reynaud, F, Ritu, R, Agirre, J, Aksu, M, White, E, Lowe, E, Ben Amar, D, Zaballa, S, Huo, J, Pakos, I, McCubbin, P, Comoletti, D, Owens, R, Robinson, C, Castellani, V, del Toro, D, Seiradake, E. | | Deposit date: | 2022-03-22 | | Release date: | 2022-11-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | GPC3-Unc5 receptor complex structure and role in cell migration.
Cell, 185, 2022
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