7ZTN
 
 | | Crystal structure of fungal CE16 acetyl xylan esterase | | Descriptor: | 1,2-ETHANEDIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dimarogona, M, Kosinas, C, Pentari, C, Zerva, A, Topakas, E. | | Deposit date: | 2022-05-10 | | Release date: | 2023-08-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The role of CE16 exo-deacetylases in hemicellulolytic enzyme mixtures revealed by the biochemical and structural study of the novel TtCE16B esterase.
Carbohydr Polym, 327, 2024
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6W5J
 | | 1.85 A resolution structure of Norovirus 3CL protease in complex with inhibitor 7d | | Descriptor: | 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Kim, Y, Chang, K.O, Groutas, W.C. | | Deposit date: | 2020-03-13 | | Release date: | 2020-09-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Guided Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 63, 2020
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6VTW
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8DI7
 | | CMY-2 | | Descriptor: | Beta-lactamase, SULFATE ION | | Authors: | Ahmadvand, P, Call, D.R. | | Deposit date: | 2022-06-28 | | Release date: | 2023-06-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural characterization of CMY-2 and its interactions with ampicillin and the cephalosporins - ceftiofur, DFC, DFC-dimer, DFC-cysteine, and nitrocefin
To Be Published
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8D9X
 | | Cryo-EM structure of human DELE1 in oligomeric form | | Descriptor: | Maltodextrin-binding protein,DAP3-binding cell death enhancer 1 short form | | Authors: | Yang, J, Lander, G.C. | | Deposit date: | 2022-06-11 | | Release date: | 2023-06-14 | | Last modified: | 2023-09-20 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | DELE1 oligomerization promotes integrated stress response activation.
Nat.Struct.Mol.Biol., 30, 2023
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6YYN
 | | Structure of Cathepsin S in complex with Compound 14 | | Descriptor: | CITRATE ANION, Cathepsin S, SULFATE ION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YXM
 | | Crystal structure of ACPA 1F2 in complex with CII-C-39-CIT | | Descriptor: | ACPA 1F2 Fab fragment - heavy chain, ACPA 1F2 Fab fragment - light chain, CII-C-39-CIT, ... | | Authors: | Ge, C, Holmdahl, R. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Surface Ig variable domain glycosylation affects autoantigen binding and acts as threshold for human autoreactive B cell activation.
Sci Adv, 8, 2022
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8PVM
 | | formaldehyde-inhibited [FeFe]-hydrogenase CpI from Clostridium pasteurianum, variant C299D | | Descriptor: | CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, FORMYL GROUP, ... | | Authors: | Duan, J, Hofmann, E, Happe, T. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Insights into the Molecular Mechanism of Formaldehyde Inhibition of [FeFe]-Hydrogenases.
J.Am.Chem.Soc., 145, 2023
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6YXK
 | | Crystal structure of ACPA 3F3 in complex with cit-vimentin 59-74 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACPA 3F3 Fab fragment - heavy chain, ACPA 3F3 Fab fragment - light chain, ... | | Authors: | Ge, C, Holmdahl, R. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Surface Ig variable domain glycosylation affects autoantigen binding and acts as threshold for human autoreactive B cell activation.
Sci Adv, 8, 2022
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6YYO
 | | Structure of Cathepsin S in complex with Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYP
 | | Structure of Cathepsin S in complex with Compound 2 | | Descriptor: | 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine, ACETATE ION, Cathepsin S, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YYQ
 | | Structure of Cathepsin S in complex with Compound 3 | | Descriptor: | (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine, Cathepsin S | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6YXL
 | | Crystal structure of ACPA F3 | | Descriptor: | ACPA F3 Fab fragment - heavy chain, ACPA F3 Fab fragment - light chain, GLYCEROL, ... | | Authors: | Ge, C, Holmdahl, R. | | Deposit date: | 2020-05-03 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Surface Ig variable domain glycosylation affects autoantigen binding and acts as threshold for human autoreactive B cell activation.
Sci Adv, 8, 2022
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6YYR
 | | Structure of Cathepsin S in complex with Compound 20b | | Descriptor: | (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide, 1,2-ETHANEDIOL, CITRATE ANION, ... | | Authors: | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors.
J.Med.Chem., 63, 2020
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6TMO
 | | Structure determination of an enhanced affinity TCR, a24b17, in complex with HLA-A*02:01 presenting a MART-1 peptide, EAAGIGILTV | | Descriptor: | 1,2-ETHANEDIOL, Alpha chain of engineered high affinity T-cell receptor, Beta chain of high affinity engineered T-cell receptor, ... | | Authors: | Rizkallah, P.J, Cole, D.K. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular Rules Underpinning Enhanced Affinity Binding of Human T Cell Receptors Engineered for Immunotherapy.
Mol Ther Oncolytics, 18, 2020
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6XV4
 | | Neutron structure of ferric ascorbate peroxidase-ascorbate complex | | Descriptor: | ASCORBIC ACID, Ascorbate peroxidase, POTASSIUM ION, ... | | Authors: | Kwon, H, Basran, J, Devos, J.M, Schrader, T.E, Ostermann, A, Blakeley, M.P, Raven, E.L, Moody, P.C.E. | | Deposit date: | 2020-01-21 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (1.9 Å), X-RAY DIFFRACTION | | Cite: | Visualizing the protons in a metalloenzyme electron proton transfer pathway.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8K4H
 | | Crystal structure of PDE4D complexed with benzbromarone | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-18 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8K4C
 | | Crystal structure of PDE4D complexed with ethaverine hydrochloride | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-07-17 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
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8RKG
 | | Crystal structure of tetrameric collagenase-cleaved Xenopus ZP2-N2N3 (cleaved xZP2-N2N3) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BICINE, ... | | Authors: | Nishio, S, de Sanctis, D, Jovine, L. | | Deposit date: | 2023-12-25 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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6XR0
 | | Crystal Structure of Human Melanotransferrin in complex with SC57.32 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BICARBONATE ION, ... | | Authors: | Hayashi, K, Longenecker, K.L, Vivona, S. | | Deposit date: | 2020-07-10 | | Release date: | 2021-01-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.064 Å) | | Cite: | Complex of human Melanotransferrin and SC57.32 Fab fragment reveals novel interdomain arrangement with ferric N-lobe and open C-lobe.
Sci Rep, 11, 2021
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7BNV
 | | Crystal Structure of the SARS-CoV-2 Receptor Binding Domain in Complex with Antibody ION-300 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain, Light Chain, ... | | Authors: | Hall, G, Cowan, R, Carr, M. | | Deposit date: | 2021-01-22 | | Release date: | 2021-11-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Cross-Reactive SARS-CoV-2 Neutralizing Antibodies From Deep Mining of Early Patient Responses.
Front Immunol, 12, 2021
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8RKF
 | | Crystal structure of the ZP-N1 and ZP-N2 domains of human ZP2 (hZP2-N1N2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Zona pellucida sperm-binding protein 2 | | Authors: | Dioguardi, E, Stsiapanava, A, de Sanctis, D, Jovine, L. | | Deposit date: | 2023-12-25 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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6VYO
 | | Crystal structure of RNA binding domain of nucleocapsid phosphoprotein from SARS coronavirus 2 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | | Authors: | Chang, C, Michalska, K, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Kim, Y, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-02-27 | | Release date: | 2020-03-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Epitopes recognition of SARS-CoV-2 nucleocapsid RNA binding domain by human monoclonal antibodies.
Iscience, 27, 2024
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6WYC
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8QLE
 | | Crystal structure of the light-driven sodium pump ErNaR in the monomeric form at pH 4.6 | | Descriptor: | Bacteriorhodopsin-like protein, EICOSANE, OLEIC ACID | | Authors: | Kovalev, K, Podoliak, E, Lamm, G.H.U, Astashkin, R, Bourenkov, G. | | Deposit date: | 2023-09-19 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A subgroup of light-driven sodium pumps with an additional Schiff base counterion.
Nat Commun, 15, 2024
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