6XXF
 
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8SLG
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7B8V
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6XAD
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7TZJ
 | | SARS CoV-2 PLpro in complex with inhibitor 3k | | Descriptor: | DIMETHYL SULFOXIDE, N-[(3-fluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Papain-like protease, ... | | Authors: | Calleja, D.J, Klemm, T, Lechtenberg, B.C, Kuchel, N.W, Lessene, G, Komander, D. | | Deposit date: | 2022-02-15 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Insights Into Drug Repurposing, as Well as Specificity and Compound Properties of Piperidine-Based SARS-CoV-2 PLpro Inhibitors.
Front Chem, 10, 2022
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6IBD
 | | The Phosphatase and C2 domains of Human SHIP1 | | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 | | Authors: | Bradshaw, W.J, Williams, E.P, Fernandez-Cid, A, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2018-11-29 | | Release date: | 2019-01-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Regulation of inositol 5-phosphatase activity by the C2 domain of SHIP1 and SHIP2.
Structure, 2024
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6H5D
 | | Crystal structure of DHQ1 from Salmonella typhi covalently modified by ligand 2 | | Descriptor: | (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid, 3-dehydroquinate dehydratase | | Authors: | Sanz-Gaitero, M, Maneiro, M, Lence, E, Otero, J.M, Thompson, P, Hawkins, A.R, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2018-07-24 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Hydroxylammonium Derivatives for Selective Active-site Lysine Modification in the Anti-virulence Bacterial Target DHQ1 Enzyme.
Org Chem Front, 9, 2019
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6I5F
 | | Crystal structure of DNA-free E.coli MutS P839E dimer mutant | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA mismatch repair protein MutS, GLYCEROL, ... | | Authors: | Bhairosing-Kok, D, Groothuizen, F.S, Fish, A, Dharadhar, S, Winterwerp, H.H.K, Sixma, T.K. | | Deposit date: | 2018-11-13 | | Release date: | 2019-08-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Sharp kinking of a coiled-coil in MutS allows DNA binding and release.
Nucleic Acids Res., 47, 2019
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6OF7
 | | Crystal structure of the CRY1-PER2 complex | | Descriptor: | Cryptochrome-1, Period circadian protein homolog 2 | | Authors: | Michael, A.K, Fribourgh, J.L, Tripathi, S.M, Partch, C.L. | | Deposit date: | 2019-03-28 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.11 Å) | | Cite: | Dynamics at the serine loop underlie differential affinity of cryptochromes for CLOCK:BMAL1 to control circadian timing.
Elife, 9, 2020
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7BBS
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6XZJ
 | | Structure of zVDR LBD-Calcitriol in complex with chimera 12 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, ACETATE ION, ARG-HIS-LYS-ILE-LEU-URR-UIL-URL-GLN, ... | | Authors: | Buratto, J, Belorusova, A.Y, Rochel, N, Guichard, G. | | Deposit date: | 2020-02-04 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis for alpha-Helix Mimicry and Inhibition of Protein-Protein Interactions with Oligourea Foldamers.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6I6O
 | | Circular permutant of ribosomal protein S6, swap helix 2, L75A mutant | | Descriptor: | 30S ribosomal protein S6,30S ribosomal protein S6 | | Authors: | Wang, H, Logan, D.T, Oliveberg, M. | | Deposit date: | 2018-11-15 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exposing the distinctive modular behavior of beta-strands and alpha-helices in folded proteins.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6XQL
 | | Crystal structure of SCLam E144S mutant, a non-specific endo-beta-1,3(4)-glucanase from family GH16, co-crystallized with cellohexaose, presenting a 1,3-beta-D-cellobiosyl-glucose at active site | | Descriptor: | CALCIUM ION, GH16 family protein, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose | | Authors: | Liberato, M.V, Squina, F. | | Deposit date: | 2020-07-09 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bonds.
J.Biol.Chem., 296, 2021
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6I6Y
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6CVL
 | | Crystal structure of the Escherichia coli ATPgS-bound MetNI methionine ABC transporter in complex with its MetQ binding protein | | Descriptor: | IODIDE ION, MERCURY (II) ION, MetI transmembrane subunit, ... | | Authors: | Nguyen, P.T, Kaiser, J.T, Rees, D.C. | | Deposit date: | 2018-03-28 | | Release date: | 2018-11-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.953 Å) | | Cite: | Noncanonical role for the binding protein in substrate uptake by the MetNI methionine ATP Binding Cassette (ABC) transporter.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6OFZ
 | | Crystal structure of human WDR5 | | Descriptor: | WD repeat-containing protein 5 | | Authors: | Lorton, B.M, Harijan, R.K, Burgos, E, Bonanno, J.B, Almo, S.C, Shechter, D. | | Deposit date: | 2019-04-01 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Binary Arginine Methylation Switch on Histone H3 Arginine 2 Regulates Its Interaction with WDR5.
Biochemistry, 59, 2020
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6IBM
 | | Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclosulfate ME776 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Rowland, R.J, Wu, L, Davies, G.J. | | Deposit date: | 2018-11-30 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Alpha-d-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal alpha-galactosidase A in Fabry disease
Chem Sci, 2019
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6O7P
 | | Nitrogenase MoFeP mutant F99Y from Azotobacter vinelandii in the dithionite reduced state | | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, FE (III) ION, FE(8)-S(7) CLUSTER, ... | | Authors: | Rutledge, H.L, Williamson, L.M, Tezcan, F.A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Redox-Dependent Metastability of the Nitrogenase P-Cluster.
J.Am.Chem.Soc., 141, 2019
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6I77
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative-4 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[4-azanyl-2,3,5,6-tetrakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2018-11-15 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.219 Å) | | Cite: | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
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7TQ8
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14d | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, Orf1a protein, ... | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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6I7H
 | | Crystal structure of dimeric FICD mutant K256S | | Descriptor: | Adenosine monophosphate-protein transferase FICD, MAGNESIUM ION | | Authors: | Perera, L.A, Yan, Y, Read, R.J, Ron, D. | | Deposit date: | 2018-11-16 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | An oligomeric state-dependent switch in the ER enzyme FICD regulates AMPylation and deAMPylation of BiP.
Embo J., 38, 2019
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6Z10
 | | Crystal structure of a humanized (K18E, K269N) rat succinate receptor SUCNR1 (GPR91) in complex with a nanobody and antagonist | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-[[3-[4-chloranyl-2-fluoranyl-5-[(3~{R})-piperidin-3-yl]oxy-phenyl]-2-fluoranyl-phenyl]carbonylamino]-5-fluoranyl-phenyl]ethanoic acid, CHLORIDE ION, ... | | Authors: | Haffke, M, Villard, F. | | Deposit date: | 2020-05-11 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.269 Å) | | Cite: | Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure.
J.Med.Chem., 63, 2020
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7BEU
 | | Human glutathione transferase M1-1 | | Descriptor: | Glutathione S-transferase Mu 1, SODIUM ION | | Authors: | Papageorgiou, A.C, Poudel, N. | | Deposit date: | 2020-12-28 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Ligandability Assessment of Human Glutathione Transferase M1-1 Using Pesticides as Chemical Probes.
Int J Mol Sci, 23, 2022
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6Z17
 | | PqsR (MvfR) in complex with antagonist 6 | | Descriptor: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6GJD
 | | Erk2 signalling protein | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 1, ... | | Authors: | O'Reilly, M. | | Deposit date: | 2018-05-16 | | Release date: | 2019-01-02 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe.
Chem Sci, 9, 2018
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