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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7ZQS
 | | Cryo-EM Structure of Human Transferrin Receptor 1 bound to DNA Aptamer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DNA (30-MER), ... | | Authors: | Bansia, H, Wang, T, Gutierrez, D, des Georges, A. | | Deposit date: | 2022-05-02 | | Release date: | 2022-08-17 | | Method: | ELECTRON MICROSCOPY (2.54 Å) | | Cite: | Discovery of a Transferrin Receptor 1-Binding Aptamer and Its Application in Cancer Cell Depletion for Adoptive T-Cell Therapy Manufacturing.
J.Am.Chem.Soc., 144, 2022
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7TGM
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7P0X
 | | Crystal structure of Thioredoxin reductase from Brugia Malayi | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Fata, F, Ardini, M, Silvestri, I, Gabriele, F, Cheng, Q, Arner, E.S.J, Williams, D.L. | | Deposit date: | 2021-06-30 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Biochemical and structural characterizations of thioredoxin reductase selenoproteins of the parasitic filarial nematodes Brugia malayi and Onchocerca volvulus.
Redox Biol, 51, 2022
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7AU5
 | | Tubulin-noscapine-analogue-14e complex | | Descriptor: | (5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Yong, C, Devine, S.M, Abel, A.-C, Muthiah, D, Gao, X, Callaghan, R, Capuano, B, Steinmetz, M.O, Prota, A.E, Scammels, P.J. | | Deposit date: | 2020-11-02 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 1,3-Benzodioxole-Modified Noscapine Analogues: Synthesis, Antiproliferative Activity, and Tubulin-Bound Structure.
Chemmedchem, 16, 2021
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7TGJ
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8F0E
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6NZM
 | | Brutons tyrosine kinase in complex with compound 50. | | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-02-14 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
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8VL9
 | | Crystal structure of EloBC-VHL-CDO1 complex bound to compound 8 molecular glue | | Descriptor: | CITRIC ACID, Cysteine dioxygenase type 1, Elongin-B, ... | | Authors: | Shu, W, Ma, X, Tutter, A, Buckley, D, Golosov, A, Michaud, G. | | Deposit date: | 2024-01-11 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A small molecule VHL molecular glue degrader for cysteine dioxygenase 1
To Be Published
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7AUX
 | | Crystal structure of OXA-48 beta-lactamase in the complex with the inhbitor ID2 | | Descriptor: | 6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid, Beta-lactamase, CHLORIDE ION | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Garofalo, B, Ombrato, R. | | Deposit date: | 2020-11-03 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening.
Pharmaceuticals, 14, 2021
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6TK3
 | | Femtosecond to millisecond structural changes in a light-driven sodium pump: 30us+150us structure of KR2 with extrapolated, light and dark datasets | | Descriptor: | EICOSANE, RETINAL, Sodium pumping rhodopsin | | Authors: | Skopintsev, P, Ehrenberg, D, Weinert, T, James, D, Kar, R, Johnson, P, Ozerov, D, Furrer, A, Martiel, I, Dworkowski, F, Nass, K, Knopp, G, Cirelli, C, Gashi, D, Mous, S, Wranik, M, Gruhl, T, Kekilli, D, Bruenle, S, Deupi, X, Schertler, G.F.X, Benoit, R, Panneels, V, Nogly, P, Schapiro, I, Milne, C, Heberle, J, Standfuss, J. | | Deposit date: | 2019-11-28 | | Release date: | 2020-05-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Femtosecond-to-millisecond structural changes in a light-driven sodium pump.
Nature, 583, 2020
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6TKH
 | | Tsetse thrombin inhibitor in complex with human alpha-thrombin - orthorhombic form at 7keV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SODIUM ION, ... | | Authors: | Calisto, B.M, Ripoll-Rozada, J, de Sanctis, D, Pereira, P.J.B. | | Deposit date: | 2019-11-28 | | Release date: | 2020-11-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Sulfotyrosine-Mediated Recognition of Human Thrombin by a Tsetse Fly Anticoagulant Mimics Physiological Substrates.
Cell Chem Biol, 28, 2021
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7AW5
 | | Crystal structure of OXA-48 beta-lactamase in the complex with the inhibitor ID3 | | Descriptor: | 4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, Beta-lactamase, CHLORIDE ION | | Authors: | Pochetti, G, Montanari, R, Capelli, D, Garofalo, B, Ombrato, R. | | Deposit date: | 2020-11-06 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel Chemical Series of OXA-48 beta-Lactamase Inhibitors by High-Throughput Screening.
Pharmaceuticals, 14, 2021
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8VHA
 | | Crystal Structure of Human IDH1 R132Q in complex with NADPH and Alpha-Ketoglutarate | | Descriptor: | (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid, 2-OXOGLUTARIC ACID, CALCIUM ION, ... | | Authors: | Mealka, M, Sohl, C.D, Huxford, T. | | Deposit date: | 2023-12-31 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms.
Nat Commun, 15, 2024
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6ZHL
 | | Crystal Structure of Staphylococcus aureus RsgA bound to ppGpp. | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5',3'-TETRAPHOSPHATE, Small ribosomal subunit biogenesis GTPase RsgA, ... | | Authors: | Bennison, D.J, Rafferty, J.B, Corrigan, R.M. | | Deposit date: | 2020-06-23 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | The Stringent Response Inhibits 70S Ribosome Formation in Staphylococcus aureus by Impeding GTPase-Ribosome Interactions.
Mbio, 12, 2021
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6ZE1
 | | human NBD1 of CFTR in complex with nanobody G11a | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ... | | Authors: | Garcia-Pino, A, Govaerts, C, Scholl, D, Sigoillot, M. | | Deposit date: | 2020-06-15 | | Release date: | 2021-06-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.705 Å) | | Cite: | A topological switch in CFTR modulates channel activity and sensitivity to unfolding.
Nat.Chem.Biol., 17, 2021
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5LQT
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8AI7
 | | Structure of carbamoylated human butyrylcholinesterase upon reaction with 3-(((2-cycloheptylethyl)(methyl)amino)methyl)-1H-indol-7-yl N,N-dimethylcarbamate | | 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, 3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol, ... | | Authors: | Brazzolotto, X, Meden, A, Knez, D, Gobec, S, Nachon, F. | | Deposit date: | 2022-07-25 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Pseudo-irreversible butyrylcholinesterase inhibitors: Structure-activity relationships, computational and crystallographic study of the N-dialkyl O-arylcarbamate warhead.
Eur.J.Med.Chem., 247, 2023
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6Q4D
 | | CDK2 in complex with FragLite31 | | Descriptor: | 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6G46
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6WP5
 | | Pyruvate Kinase M2 mutant-S37D | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Nandi, S, Razzaghi, M, Srivastava, D, Dey, M. | | Deposit date: | 2020-04-26 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural basis for allosteric regulation of pyruvate kinase M2 by phosphorylation and acetylation.
J.Biol.Chem., 295, 2020
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7OVJ
 | | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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6ZC9
 | | Structure of 14-3-3 gamma in complex with Nedd4-2 14-3-3 binding motif Ser448 | | Descriptor: | 1,1,1,3,3,3-hexafluoropropan-2-ol, 14-3-3 protein gamma, E3 ubiquitin-protein ligase NEDD4-like | | Authors: | Pohl, P, Kalabova, D, Obsil, T, Obsilova, V. | | Deposit date: | 2020-06-10 | | Release date: | 2021-07-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.89895988 Å) | | Cite: | 14-3-3-protein regulates Nedd4-2 by modulating interactions between HECT and WW domains.
Commun Biol, 4, 2021
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7OVI
 | | Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine | | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | Authors: | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2021-06-15 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
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7P33
 | | Epstein-Barr virus encoded Bcl-2 homolog BHRF-1 in complex with Bid BH3 peptide | | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BHRF1, BH3-interacting domain death agonist p15, ... | | Authors: | Suraweera, C.D, Hinds, M.G, Kvansakul, M. | | Deposit date: | 2021-07-07 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.78542733 Å) | | Cite: | Crystal Structures of Epstein-Barr Virus Bcl-2 Homolog BHRF1 Bound to Bid and Puma BH3 Motif Peptides.
Viruses, 14, 2022
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