8PFF
 
 | | Galectin-3C in complex with a triazolesulfone derivative | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-(phenylsulfonyl)-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-oxane-3,4,5-triol, Galectin-3, MAGNESIUM ION, ... | | Authors: | Kumar, R, Mahanti, M, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2023-06-15 | | Release date: | 2023-11-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Ligand Sulfur Oxidation State Progressively Alters Galectin-3-Ligand Complex Conformations To Induce Affinity-Influencing Hydrogen Bonds.
J.Med.Chem., 66, 2023
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7VYO
 | | The structure of GdmN | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wei, J, Zheng, J, Zhou, J, Kang, Q, Bai, L. | | Deposit date: | 2021-11-14 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Endowing homodimeric carbamoyltransferase GdmN with iterative functions through structural characterization and mechanistic studies.
Nat Commun, 13, 2022
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3MMW
 | | Crystal structure of endoglucanase Cel5A from the hyperthermophilic Thermotoga maritima | | Descriptor: | CADMIUM ION, Endoglucanase | | Authors: | Pereira, J.H, Chen, Z, McAndrew, R.P, Sapra, R, Chhabra, S.R, Sale, K.L. | | Deposit date: | 2010-04-20 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Biochemical characterization and crystal structure of endoglucanase Cel5A from the hyperthermophilic Thermotoga maritima.
J.Struct.Biol., 172, 2010
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8R61
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8RIV
 | | T2R-TTL-1-K08 complex | | Descriptor: | (4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E, Prota, A.E.P. | | Deposit date: | 2023-12-19 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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8RIW
 | | T2R-TTL-1-L01 complex | | Descriptor: | (2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E.P, Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E. | | Deposit date: | 2023-12-19 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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8ROO
 | | Crystal structure of HLA B*18:01 in complex with YERMCNIL, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, Influenza A derived peptide/Nucleoprotein, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-11 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of HLA B*18:01 in complex with YERMCNIL, an 8-mer epitope from Influenza A
To Be Published
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8ROP
 | | Crystal structure of HLA B*18:01 in complex with QEIRTFSF, an 8-mer epitope from Influenza A | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Murdolo, L.D, Maddumage, J.C, Gras, S. | | Deposit date: | 2024-01-12 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Crystal structure of HLA B*18:01 in complex with QEIRTFSF, an 8-mer epitope from Influenza A
To Be Published
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8TSX
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8TT5
 | | Pseudomonas fluorescens isocyanide hydratase pH=8.3 | | Descriptor: | 1,2-ETHANEDIOL, Isonitrile hydratase InhA | | Authors: | Wilson, M.A, Smith, N, Dasgupta, M, Dolamore, C. | | Deposit date: | 2023-08-12 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Changes in an Enzyme Ensemble During Catalysis Observed by High Resolution XFEL Crystallography.
Biorxiv, 2023
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6WYH
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6WYG
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8DSS
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8E2N
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8ER6
 | | FKBP12-FRB in Complex with Compound 11 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-5,9,27-trihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, 1,2-ETHANEDIOL, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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8ER7
 | | FKBP12-FRB in Complex with Compound 12 | | Descriptor: | (3S,5R,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,30R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-5,10,21-trimethoxy-6,8,12,14,20,26-hexamethyl-5,6,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-octadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,11,28,29(4H,31H)-tetrone, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase FKBP1A, ... | | Authors: | Tomlinson, A.C.A, Yano, J.K. | | Deposit date: | 2022-10-11 | | Release date: | 2022-12-28 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Discovery of RMC-5552, a Selective Bi-Steric Inhibitor of mTORC1, for the Treatment of mTORC1-Activated Tumors.
J.Med.Chem., 66, 2023
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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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6RTE
 | | Dihydro-heme d1 dehydrogenase NirN in complex with DHE | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Cytochrome c, HEME C | | Authors: | Kluenemann, T, Preuss, A, Layer, G, Blankenfeldt, W. | | Deposit date: | 2019-05-23 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal Structure of Dihydro-Heme d1Dehydrogenase NirN from Pseudomonas aeruginosa Reveals Amino Acid Residues Essential for Catalysis.
J.Mol.Biol., 431, 2019
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7ZAW
 | | 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: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | GPC3-Unc5 receptor complex structure and role in cell migration.
Cell, 185, 2022
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7Z3U
 | | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, Calpeptin, ... | | 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: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7Z3T
 | | Crystal structure of apo human Cathepsin L | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | 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: | 2022-03-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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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: | 2024-02-07 | | 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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6SH7
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7ZYU
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8A35
 | | NaK C-DI mutant with Rb+ and Na+ | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Potassium channel protein, RUBIDIUM ION, ... | | Authors: | Minniberger, S, Plested, A.J.R. | | Deposit date: | 2022-06-07 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Asymmetry and Ion Selectivity Properties of Bacterial Channel NaK Mutants Derived from Ionotropic Glutamate Receptors.
J.Mol.Biol., 435, 2023
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