8C6P
 
 | | Fragment screening hit I bound to endothiapepsin | | Descriptor: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6Q
 | | Fragment screening hit II bound to endothiapepsin | | Descriptor: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C70
 | | Pyrrolidine fragment 1 bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C71
 | | Pyrrolidine fragment 5b bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C72
 | | Pyrrolidine fragment 10b bound to endothiapepsin | | Descriptor: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C74
 | | Pyrrolidine fragment 10d bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6S
 | | Fragment screening hit III bound to endothiapepsin | | Descriptor: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8CRG
 | | E. coli adenylate kinase in complex with two ADP molecules as a result of enzymatic AP4A hydrolysis | | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, Adenylate kinase | | Authors: | Oelker, M, Tischlik, S, Wolf-Watz, M, Sauer-Eriksson, A.E. | | Deposit date: | 2023-03-08 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Insights into Enzymatic Catalysis from Binding and Hydrolysis of Diadenosine Tetraphosphate by E. coli Adenylate Kinase.
Biochemistry, 62, 2023
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8CDG
 | | Crystal structure of human IL-17A cytokine in complex with macrocycle | | Descriptor: | (9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid, Interleukin-17A | | Authors: | Schulze, M.-S. | | Deposit date: | 2023-01-30 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism.
Chem Sci, 14, 2023
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8BYV
 | | Cryo-EM structure of a Staphylococus aureus 30S-RbfA complex | | Descriptor: | 16S ribosomal RNA, 30S ribosomal protein S10, 30S ribosomal protein S11, ... | | Authors: | Bikmullin, A.G, Fatkhullin, B, Stetsenko, A, Guskov, A, Yusupov, M. | | Deposit date: | 2022-12-14 | | Release date: | 2023-12-27 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Yet Another Similarity between Mitochondrial and Bacterial Ribosomal Small Subunit Biogenesis Obtained by Structural Characterization of RbfA from S. aureus.
Int J Mol Sci, 24, 2023
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8C3K
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5MMY
 | | Crystal structure of OXA10 with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-lactamase OXA-10, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MOX
 | | OXA-10 Avibactam complex with bound CO2 | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CARBON DIOXIDE, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-14 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MNU
 | | OXA-10 Avibactam complex with bound bromide | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, BROMIDE ION, Beta-lactamase OXA-10, ... | | Authors: | Brem, J, McDonough, M, Clifton, I. | | Deposit date: | 2016-12-13 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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5MOZ
 | | OXA-10 Avibactam complex with bound Iodide | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase OXA-10, CHLORIDE ION, ... | | Authors: | Brem, J. | | Deposit date: | 2016-12-15 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | (13)C-Carbamylation as a mechanistic probe for the inhibition of class D beta-lactamases by avibactam and halide ions.
Org. Biomol. Chem., 15, 2017
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1GUJ
 | | Insulin at pH 2: structural analysis of the conditions promoting insulin fibre formation. | | Descriptor: | INSULIN, SULFATE ION | | Authors: | Whittingham, J.L, Scott, D.J, Chance, K, Wilson, A, Finch, J, Brange, J, Dodson, G.G. | | Deposit date: | 2002-01-28 | | Release date: | 2002-03-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Insulin at Ph2: Structural Analysis of the Conditions Promoting Insulin Fibre Formation
J.Mol.Biol., 318, 2002
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4AFQ
 | | Human Chymase - Fynomer Complex | | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, CHYMASE, CITRATE ANION, ... | | Authors: | Schlatter, D, Brack, S, Banner, D.W, Batey, S, Benz, J, Bertschinger, J, Huber, W, Joseph, C, Rufer, A, Van Der Kloosters, A, Weber, M, Grabulovski, D, Hennig, M. | | Deposit date: | 2012-01-23 | | Release date: | 2012-07-11 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Generation, Characterization and Structural Data of Chymase Binding Proteins Based on the Human Fyn Kinase SH3 Domain.
Mabs, 4, 2012
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7ZGB
 | | Structure of yeast Sec14p with NPPM112 | | Descriptor: | 4-fluoranyl-~{N}-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide, SEC14 cytosolic factor | | Authors: | Hong, Z, Johnen, P, Schaaf, G, Bono, F. | | Deposit date: | 2022-04-03 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity.
J.Biol.Chem., 299, 2023
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7ZG9
 | | Structure of yeast Sec14p with himbacine | | Descriptor: | Himbacine, SEC14 cytosolic factor | | Authors: | Hong, Z, Johnen, P, Schaaf, G, Bono, F. | | Deposit date: | 2022-04-03 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.764 Å) | | Cite: | Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity.
J.Biol.Chem., 299, 2023
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7ZGA
 | | Structure of yeast Sec14p with ergoline | | Descriptor: | SEC14 cytosolic factor, ~{O}9-methyl ~{O}4-[2,2,2-tris(chloranyl)ethyl] (5~{a}~{S},6~{a}~{S},9~{R},10~{a}~{S})-7-methyl-3-nitro-5,5~{a},6,6~{a},8,9,10,10~{a}-octahydroindolo[4,3-fg]quinoline-4,9-dicarboxylate | | Authors: | Hong, Z, Johnen, P, Schaaf, G, Bono, F. | | Deposit date: | 2022-04-03 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.302 Å) | | Cite: | Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity.
J.Biol.Chem., 299, 2023
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7ZGC
 | | Structure of yeast Sec14p with NPPM481 | | Descriptor: | (4-chloranyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone, PHOSPHATE ION, SEC14 cytosolic factor | | Authors: | Hong, Z, Johnen, P, Schaaf, G, Bono, F. | | Deposit date: | 2022-04-03 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.236 Å) | | Cite: | Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity.
J.Biol.Chem., 299, 2023
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7ZGD
 | | Structure of yeast Sec14p with NPPM244 | | Descriptor: | (4-bromanyl-3-nitro-phenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone, SEC14 cytosolic factor | | Authors: | Hong, Z, Johnen, P, Schaaf, G, Bono, F. | | Deposit date: | 2022-04-03 | | Release date: | 2023-01-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Mechanisms by which small molecules of diverse chemotypes arrest Sec14 lipid transfer activity.
J.Biol.Chem., 299, 2023
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7ZEY
 | | Complex Cyp33-RRM : MLL1-PHD3 | | Descriptor: | MLL cleavage product N320, Peptidyl-prolyl cis-trans isomerase E, ZINC ION | | Authors: | Blatter, M, Allain, F, Meylan, C. | | Deposit date: | 2022-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | RNA binding induces an allosteric switch in Cyp33 to repress MLL1-mediated transcription.
Sci Adv, 9, 2023
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7YRY
 | | F1-ATPase of Acinetobacter baumannii | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase epsilon chain, ... | | Authors: | Saw, W.-G, Grueber, G. | | Deposit date: | 2022-08-11 | | Release date: | 2023-06-21 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Atomic insights of an up and down conformation of the Acinetobacter baumannii F 1 -ATPase subunit epsilon and deciphering the residues critical for ATP hydrolysis inhibition and ATP synthesis.
Faseb J., 37, 2023
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