8AHF
 
 | | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | | Descriptor: | (2~{R},4~{S})-4-[bis(fluoranyl)methoxy]-~{N}-methyl-1-(2~{H}-pyrazolo[4,3-b]pyridin-6-ylcarbonyl)pyrrolidine-2-carboxamide, SULFATE ION, UDP-N-acetylglucosamine 2-epimerase | | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | | Deposit date: | 2022-07-21 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.271 Å) | | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
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8F9F
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8AHE
 | | PAC-FragmentDEL: Photoactivated covalent capture of DNA encoded fragments for hit discovery | | Descriptor: | SULFATE ION, UDP-N-acetylglucosamine 2-epimerase, ~{N},5-dimethyl-1-phenyl-pyrazole-4-sulfonamide | | Authors: | Baker, L.M, Murray, J.B, Hubbard, R.E. | | Deposit date: | 2022-07-21 | | Release date: | 2022-09-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.108 Å) | | Cite: | PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Rsc Med Chem, 13, 2022
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1CAP
 | | CONFORMATION AND MOLECULAR ORGANIZATION IN FIBERS OF THE CAPSULAR POLYSACCHARIDE FROM ESCHERICHIA COLI M41 MUTANT | | Descriptor: | alpha-D-mannopyranose-(1-3)-beta-D-glucopyranose-(1-3)-[4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-4)]beta-D-glucopyranuronic acid-(1-3)-beta-D-galactopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-beta-D-glucopyranose-(1-3)-[4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-4)]beta-D-glucopyranuronic acid-(1-3)-beta-D-galactopyranose | | Authors: | Arnott, S. | | Deposit date: | 1978-05-23 | | Release date: | 1980-03-28 | | Last modified: | 2024-02-07 | | Method: | FIBER DIFFRACTION (3 Å) | | Cite: | Conformation and molecular organization in fibers of the capsular polysaccharide from Escherichia coli M41 mutant.
J.Mol.Biol., 109, 1977
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8F1X
 | | EGFR kinase in complex with mobocertinib (TAK-788) | | Descriptor: | Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2022-11-06 | | Release date: | 2023-11-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Biochemical analysis of EGFR exon20 insertion variants insASV and insSVD and their inhibitor sensitivity.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8EY0
 | | Structure of an orthogonal PYR1*:HAB1* chemical-induced dimerization module in complex with mandipropamid | | Descriptor: | (2S)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)ethanamide, Abscisic acid receptor PYR1, GLYCEROL, ... | | Authors: | Park, S.-Y, Volkman, B.F, Cutler, S.R, Peterson, F.C. | | Deposit date: | 2022-10-26 | | Release date: | 2023-11-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | An orthogonalized PYR1-based CID module with reprogrammable ligand-binding specificity.
Nat.Chem.Biol., 20, 2024
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9CVD
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8TDU
 | | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha | | Descriptor: | N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | | Deposit date: | 2023-07-05 | | Release date: | 2023-09-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts.
Cancer Discov, 13, 2023
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8JE9
 | | Crystal structure of CGL1 from Crassostrea gigas, mannobiose-bound form (CGL1/Man(alpha)1-2Man) | | Descriptor: | ACETIC ACID, CACODYLATE ION, Natterin-3, ... | | Authors: | Unno, H, Hatakeyama, T. | | Deposit date: | 2023-05-15 | | Release date: | 2023-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Mannose oligosaccharide recognition of CGL1, a mannose-specific lectin containing DM9 motifs from Crassostrea gigas, revealed by X-ray crystallographic analysis.
J.Biochem., 175, 2023
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3OEB
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7T60
 | | P. aeruginosa LpxA in complex with ligand L13 | | Descriptor: | (3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, ... | | Authors: | Sacco, M, Chen, Y. | | Deposit date: | 2021-12-13 | | Release date: | 2022-07-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis.
Acs Infect Dis., 8, 2022
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5N0R
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8EXW
 | | Drosophila melanogaster indirect flight muscle myosin II (subfragment-1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Isoform K of Myosin heavy chain, muscle, ... | | Authors: | Caldwell, J.T, Huxford, T, Bernstein, S.I, Stec, B. | | Deposit date: | 2022-10-25 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Drosophila melanogaster indirect flight muscle myosin II (subfragment-1)
To Be Published
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8ENW
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6R35
 | | Structure of the LecB lectin from Pseudomonas aeruginosa strain PAO1 in complex with lewis x tetrasaccharide | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | | Authors: | Lepsik, M, Sommer, R, Kuhaudomlarp, S, Lelimousin, M, Varrot, A, Titz, A, Imberty, A. | | Deposit date: | 2019-03-19 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Induction of rare conformation of oligosaccharide by binding to calcium-dependent bacterial lectin: X-ray crystallography and modelling study.
Eur.J.Med.Chem., 177, 2019
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8EKD
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7SPO
 | | Crystal structure of the SARS-CoV-2 receptor binding domain in complex with VNAR 3B4 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | | Authors: | Shi, K, Aihara, H. | | Deposit date: | 2021-11-02 | | Release date: | 2022-01-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Mechanisms of SARS-CoV-2 neutralization by shark variable new antigen receptors elucidated through X-ray crystallography.
Nat Commun, 12, 2021
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8TP3
 | | H1 hemagglutinin (NC99) in complex with RBS-targeting Fab 1-1-1F05 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of Fab 1-1-1F05, ... | | Authors: | Yang, Y.R, Han, J, Perrett, H.R, Ward, A.B. | | Deposit date: | 2023-08-04 | | Release date: | 2023-10-11 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Immune memory shapes human polyclonal antibody responses to H2N2 vaccination.
Cell Rep, 43, 2024
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7T0O
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9DVP
 | | Structure of the phosphate exporter XPR1/SLC53A1, Pi and InsP8-bound, intracellular gate closed state | | Descriptor: | (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)], 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHOLESTEROL, ... | | Authors: | Zhu, Q, Diver, M.M. | | Deposit date: | 2024-10-08 | | Release date: | 2025-04-02 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.81 Å) | | Cite: | Transport and InsP 8 gating mechanisms of the human inorganic phosphate exporter XPR1.
Nat Commun, 16, 2025
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7DFN
 | | Crystal structure of glycoside hydrolase family 11 beta-xylanase from Streptomyces olivaceoviridis E-86 in complex with alpha-L-arabinofuranosyl xylotetraose | | Descriptor: | CHLORIDE ION, Endo-1,4-beta-xylanase, SODIUM ION, ... | | Authors: | Fujimoto, Z, Kishine, N, Kaneko, S. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based substrate specificity analysis of GH11 xylanase from Streptomyces olivaceoviridis E-86.
Appl.Microbiol.Biotechnol., 105, 2021
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8TP2
 | | H2 hemagglutinin (A/Singapore/1/1957) in complex with RBS-targeting 1-1-1F05 | | Descriptor: | 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, Heavy chain of Fab 1-1-1F05, ... | | Authors: | Yang, Y.R, Han, J, Perrett, H.R, Ward, A.B. | | Deposit date: | 2023-08-04 | | Release date: | 2023-10-11 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Immune memory shapes human polyclonal antibody responses to H2N2 vaccination.
Cell Rep, 43, 2024
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8ZE9
 | | ESTS1 phthalate ester degrading esterase from Sulfobacillus acidophilus S154A mutant in complex with diethylhexyl phthalate at 2.4A | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Triacylglycerol lipase, ... | | Authors: | Verma, S, Choudhary, S, Kumar, P. | | Deposit date: | 2024-05-04 | | Release date: | 2024-12-25 | | Last modified: | 2025-02-19 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mechanistic and structural insights into EstS1 esterase: A potent broad-spectrum phthalate diester degrading enzyme.
Structure, 33, 2025
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7SUI
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22 | | Descriptor: | (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol, Serine/threonine-protein kinase Chk1 | | Authors: | Palte, R.L. | | Deposit date: | 2021-11-17 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.119 Å) | | Cite: | Structure-Guided Discovery of Aminoquinazolines as Brain-Penetrant and Selective LRRK2 Inhibitors.
J.Med.Chem., 65, 2022
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6SC2
 | | Structure of the dynein-2 complex; IFT-train bound model | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cytoplasmic dynein 2 light intermediate chain 1, ... | | Authors: | Toropova, K, Zalyte, R, Mukhopadhyay, A.G, Mladenov, M, Carter, A.P, Roberts, A.J. | | Deposit date: | 2019-07-23 | | Release date: | 2019-09-04 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structure of the dynein-2 complex and its assembly with intraflagellar transport trains.
Nat.Struct.Mol.Biol., 26, 2019
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