7Q1P
 
 | | Crystal structure of human butyrylcholinesterase in complex with N-[(2R)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide | | 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, CHLORIDE ION, ... | | Authors: | Brazzolotto, X, Panek, D, Pasieka, A, Malawska, B, Nachon, F. | | Deposit date: | 2021-10-20 | | Release date: | 2022-11-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of new, highly potent and selective inhibitors of BuChE - design, synthesis, in vitro and in vivo evaluation and crystallography studies.
Eur.J.Med.Chem., 249, 2023
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4FHO
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7MFV
 | | Crystal structure of synthetic nanobody (Sb16) | | Descriptor: | 1,2-ETHANEDIOL, Synthetic Nanobody #16 (Sb16) | | Authors: | Jiang, J, Ahmad, J, Natarajan, K, Boyd, L.F, Margulies, D.H. | | Deposit date: | 2021-04-11 | | Release date: | 2021-06-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structures of synthetic nanobody-SARS-CoV-2 receptor-binding domain complexes reveal distinct sites of interaction.
J.Biol.Chem., 297, 2021
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4QW6
 | | yCP beta5-M45V mutant in complex with carfilzomib | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Heinemeyer, W, Groll, M. | | Deposit date: | 2014-07-16 | | Release date: | 2015-02-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and ONX 0914.
Structure, 23, 2015
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7JU8
 | | X-ray structure of MMP-13 in Complex with 4-(1,2,3-thiadiazol-4-yl)pyridine | | Descriptor: | 4-(1,2,3-thiadiazol-4-yl)pyridine, CALCIUM ION, Collagenase 3, ... | | Authors: | Farrow, N.A. | | Deposit date: | 2020-08-19 | | Release date: | 2021-08-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Indole Inhibitors of MMP-13 for Arthritic Disorders
Acs Omega, 6, 2021
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8S6Y
 | | Co-crystal structure of TEAD1 with OPN-9652 | | Descriptor: | 1,2-ETHANEDIOL, 1-[7-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Aplin, A.E. | | Deposit date: | 2024-02-28 | | Release date: | 2025-07-30 | | Method: | X-RAY DIFFRACTION (2.031 Å) | | Cite: | Targeting TAZ-TEAD in minimal residual disease enhances the duration of targeted therapy in melanoma models
To Be Published
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6BD2
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6GU8
 | | Glucuronoyl Esterase from Solibacter usitatus | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Putative acetyl xylan esterase | | Authors: | Lo Leggio, L, Larsbrink, J, Meland Knudsen, R, Mazurkewich, S, Navarro Poulsen, J.C. | | Deposit date: | 2018-06-19 | | Release date: | 2018-08-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.01807833 Å) | | Cite: | Biochemical and structural features of diverse bacterial glucuronoyl esterases facilitating recalcitrant biomass conversion.
Biotechnol Biofuels, 11, 2018
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6EUH
 | | The GH43, Beta 1,3 Galactosidase, BT3683 with galactodeoxynojirimycin | | Descriptor: | (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol, Beta-glucanase, CALCIUM ION | | Authors: | Cartmell, A, Gilbert, H.J. | | Deposit date: | 2017-10-30 | | Release date: | 2018-10-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A surface endogalactanase in Bacteroides thetaiotaomicron confers keystone status for arabinogalactan degradation.
Nat Microbiol, 3, 2018
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5CSR
 | | Crystal structure of triosephosphate isomerase from Thermoplasma acidophilium | | Descriptor: | CHLORIDE ION, GLYCEROL, Triosephosphate isomerase | | Authors: | Park, S.H, Kim, H.S, Song, M.K, Park, H.S, Han, B.W. | | Deposit date: | 2015-07-23 | | Release date: | 2016-06-08 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structure and Stability of the Dimeric Triosephosphate Isomerase from the Thermophilic Archaeon Thermoplasma acidophilum.
Plos One, 10, 2015
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6TH4
 | | Tubulin-inhibitor complex | | Descriptor: | 1,2,3,9-tetramethoxy-6-methylidene-5~{H}-cyclohepta[a]naphthalen-8-one, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Varela, P.F, Gigant, B. | | Deposit date: | 2019-11-18 | | Release date: | 2021-12-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.121 Å) | | Cite: | B-nor-methylene Colchicinoid PT-100 Selectively Induces Apoptosis in Multidrug-Resistant Human Cancer Cells via an Intrinsic Pathway in a Caspase-Independent Manner
Acs Omega, 7, 2022
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4ZD5
 | | Catalytic domain of Sst2 F403A mutant | | Descriptor: | 1,2-ETHANEDIOL, AMSH-like protease sst2, ZINC ION | | Authors: | Shrestha, R.K. | | Deposit date: | 2015-04-16 | | Release date: | 2015-10-14 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Structure of the catalytic domain of Sst2 F403A mutant at 2.07 Angstoms resolution
To Be Published
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8ZJC
 | | Cryo-EM structure of Saccharomyces cerevisiae bc1 complex | | Descriptor: | (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate, (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate, (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate, ... | | Authors: | Ye, Y, Li, Z.W, Yang, G.F. | | Deposit date: | 2024-05-14 | | Release date: | 2025-05-21 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Cryo-EM structure of Saccharomyces cerevisiae bc1 complex
To Be Published
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8XM5
 | | Cryo-EM structure of SARS-CoV-2 Omicron EG.5 spike protein(6P), RBD-closed state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-27 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.61 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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8S1B
 | | c-KIT kinase domain in complex with IDRX-42 via soaking | | Descriptor: | CHLORIDE ION, Mast/stem cell growth factor receptor Kit, ~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine | | Authors: | Teuber, A, Mueller, M.P, Rauh, D. | | Deposit date: | 2024-02-15 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | c-KIT kinase domain in complex with IDRX-42 via soaking
To Be Published
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5YA1
 | | crystal structure of LsrK-HPr complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Autoinducer-2 kinase, HEXANE-1,6-DIOL, ... | | Authors: | Ryu, K.S, Ha, J.H. | | Deposit date: | 2017-08-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | Evidence of link between quorum sensing and sugar metabolism inEscherichia colirevealed via cocrystal structures of LsrK and HPr
Sci Adv, 4, 2018
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6YQ5
 | | Hybrid structure of the SPP1 tail tube by solid-state NMR and cryo EM - NMR Ensemble | | Descriptor: | Tail tube protein gp17.1* | | Authors: | Zinke, M, Sachowsky, K.A.A, Zinn-Justin, S, Ravelli, R, Schroder, G.F, Habeck, M, Lange, A. | | Deposit date: | 2020-04-16 | | Release date: | 2020-10-14 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (4 Å), SOLID-STATE NMR | | Cite: | Architecture of the flexible tail tube of bacteriophage SPP1.
Nat Commun, 11, 2020
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4QVM
 | | yCP beta5-M45A mutant in complex with bortezomib | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, ... | | Authors: | Huber, E.M, Heinemeyer, W, Groll, M. | | Deposit date: | 2014-07-15 | | Release date: | 2015-02-04 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and ONX 0914.
Structure, 23, 2015
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7ULS
 | | Recombinant muscarinic toxin alpha | | Descriptor: | GLYCEROL, Muscarinic toxin alpha | | Authors: | Xu, J, Lei, X, Chen, L. | | Deposit date: | 2022-04-05 | | Release date: | 2023-05-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | recombinant MTalpha at 1.8 Angstroms resolution
To Be Published
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6SI5
 | | T. cruzi FPPS in complex with 1-methyl-5-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbonyl)pyridin-2(1H)-one | | Descriptor: | 5-(6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-ylcarbonyl)-1-methyl-pyridin-2-one, Farnesyl diphosphate synthase, SULFATE ION | | Authors: | Petrick, J.K, Muenzker, L, Schleberger, C, Cornaciu, I, Clavel, D, Marquez, J.A, Jahnke, W. | | Deposit date: | 2019-08-08 | | Release date: | 2020-08-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.097 Å) | | Cite: | Targeting farnesyl pyrophosphate synthase of Trypanosoma cruzi by fragment-based lead discovery
Thesis, 2019
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9GMQ
 | | Crystal structure of the Mpro of SARS COV-2 in complex with the MG-87 inhibitor | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2024-08-29 | | Release date: | 2025-01-29 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-Based Optimization of Pyridone alpha-Ketoamides as Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 68, 2025
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3M8O
 | | Human IgA1 Fab fragment | | Descriptor: | CHLORIDE ION, GLYCEROL, IMMUNOGLOBULIN A1 HEAVY CHAIN, ... | | Authors: | Buschiazzo, A, Trajtenberg, F, Correa, A, Oppezzo, P, Pritsch, O, Dighiero, G. | | Deposit date: | 2010-03-18 | | Release date: | 2011-03-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure of a human IgA1 Fab fragment at 1.55 angstrom resolution: potential effect of the constant domains on antigen-affinity modulation
Acta Crystallogr.,Sect.D, 69, 2013
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6F4X
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8BU3
 | | Structure of DDB1 bound to DS19-engaged CDK12-cyclin K | | Descriptor: | 1,2-ETHANEDIOL, 2-morpholin-4-yl-9-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine, Cyclin-K, ... | | Authors: | Kozicka, Z, Kempf, G, Petzold, G, Thoma, N.H. | | Deposit date: | 2022-11-30 | | Release date: | 2023-09-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | Design principles for cyclin K molecular glue degraders.
Nat.Chem.Biol., 20, 2024
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4ZE8
 | | PBP AccA from A. tumefaciens C58 | | Descriptor: | 1,2-ETHANEDIOL, ABC transporter, substrate binding protein (Agrocinopines A and B), ... | | Authors: | El Sahili, A, Morera, S. | | Deposit date: | 2015-04-20 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Plos Pathog., 11, 2015
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