7LCR
 
 | | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | | Descriptor: | 3C-like proteinase, N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | | Deposit date: | 2021-01-11 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies.
Eur.J.Med.Chem., 222, 2021
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7LCW
 | | Aspartimidylated Lasso Peptide Lihuanodin | | Descriptor: | Lasso Peptide Lihuanodin | | Authors: | Link, A.J, Cao, L. | | Deposit date: | 2021-01-11 | | Release date: | 2021-07-28 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Cellulonodin-2 and Lihuanodin: Lasso Peptides with an Aspartimide Post-Translational Modification.
J.Am.Chem.Soc., 143, 2021
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7L9D
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6TR1
 | | Native cytochrome c6 from Thermosynechococcus elongatus in space group H3 | | Descriptor: | Cytochrome c6, HEME C, SODIUM ION | | Authors: | Falke, S, Feiler, C.G, Sarrou, I. | | Deposit date: | 2019-12-17 | | Release date: | 2019-12-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of native cytochrome c6from Thermosynechococcus elongatus in two different space groups and implications for its oligomerization.
Acta Crystallogr.,Sect.F, 76, 2020
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7L96
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7L98
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7K5Y
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6Z0I
 | | Structure of the TREM2 transmembrane helix in complex with DAP12 in DPC micelles | | Descriptor: | Triggering receptor expressed on myeloid cells 2 | | Authors: | Steiner, A, Schlepkow, K, Brunner, B, Steiner, H, Haass, C, Hagn, F. | | Deposit date: | 2020-05-08 | | Release date: | 2020-09-16 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | gamma-Secretase cleavage of the Alzheimer risk factor TREM2 is determined by its intrinsic structural dynamics.
Embo J., 2020
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6Z0H
 | | Structure of TREM2 transmembrane helix K186A variant in DPC micelles | | Descriptor: | Triggering receptor expressed on myeloid cells 2 | | Authors: | Steiner, A, Schlepkow, K, Brunner, B, Steiner, H, Haass, C, Hagn, F. | | Deposit date: | 2020-05-08 | | Release date: | 2020-09-16 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | gamma-Secretase cleavage of the Alzheimer risk factor TREM2 is determined by its intrinsic structural dynamics.
Embo J., 39, 2020
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6YY4
 | | Parallel 17-mer DNA G-quadruplex | | Descriptor: | DNA (5'-D(*GP*GP*GP*TP*GP*GP*GP*AP*AP*GP*GP*GP*TP*GP*GP*GP*A)-3') | | Authors: | Srb, P, Curtis, C, Veverka, V. | | Deposit date: | 2020-05-04 | | Release date: | 2021-01-20 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Overlapping but distinct: a new model for G-quadruplex biochemical specificity.
Nucleic Acids Res., 49, 2021
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6ZQQ
 | | Structure of the Pmt3-MIR domain with bound ligands | | Descriptor: | GLYCEROL, PMT3 isoform 1 | | Authors: | Wild, K, Chiapparino, A, Hackmann, Y, Mortensen, S, Sinning, I. | | Deposit date: | 2020-07-10 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Functional implications of MIR domains in protein O -mannosylation.
Elife, 9, 2020
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6TH8
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6TI5
 | | A New Structural Model of Abeta(1-40) Fibrils | | Descriptor: | Amyloid-beta precursor protein | | Authors: | Bertini, I, Gonnelli, L, Luchinat, C, Mao, J, Nesi, A. | | Deposit date: | 2019-11-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-06-19 | | Method: | SOLID-STATE NMR | | Cite: | Mixing A beta (1-40) and A beta (1-42) peptides generates unique amyloid fibrils.
Chem.Commun.(Camb.), 56, 2020
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6TDM
 | | Bam_5920cDD 5919nDD docking domains | | Descriptor: | Beta-ketoacyl synthase,Beta-ketoacyl synthase | | Authors: | Risser, F, Chagot, B. | | Deposit date: | 2019-11-08 | | Release date: | 2020-08-12 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Towards improved understanding of intersubunit interactions in modular polyketide biosynthesis: Docking in the enacyloxin IIa polyketide synthase.
J.Struct.Biol., 212, 2020
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7JMM
 | | Crystal structure of the substrate-binding domain of E. coli DnaK in complex with the peptide RAKNIILLSR | | Descriptor: | Alkaline phosphatase, Chaperone protein DnaK, SULFATE ION | | Authors: | Jansen, R.M, Ozden, C, Gierasch, L.M, Garman, S.C. | | Deposit date: | 2020-08-02 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Selective promiscuity in the binding of E. coli Hsp70 to an unfolded protein.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6TDD
 | | Bam_5924 docking domain | | Descriptor: | Beta-ketoacyl synthase | | Authors: | Risser, F, Chagot, B. | | Deposit date: | 2019-11-08 | | Release date: | 2020-08-12 | | Last modified: | 2024-07-03 | | Method: | SOLUTION NMR | | Cite: | Towards improved understanding of intersubunit interactions in modular polyketide biosynthesis: Docking in the enacyloxin IIa polyketide synthase.
J.Struct.Biol., 212, 2020
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7JN8
 | | Crystal structure of the substrate-binding domain of E. coli DnaK in complex with the peptide RGNTLVIVSR | | Descriptor: | Alkaline phosphatase peptide, Chaperone protein DnaK, SULFATE ION | | Authors: | Jansen, R.M, Ozden, C, Gierasch, L.M, Garman, S.C. | | Deposit date: | 2020-08-04 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Selective promiscuity in the binding of E. coli Hsp70 to an unfolded protein.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6TDN
 | | Bam_5925cDD 5924nDD docking domains | | Descriptor: | Beta-ketoacyl synthase,Beta-ketoacyl synthase | | Authors: | Risser, F, Chagot, B. | | Deposit date: | 2019-11-08 | | Release date: | 2020-08-12 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Towards improved understanding of intersubunit interactions in modular polyketide biosynthesis: Docking in the enacyloxin IIa polyketide synthase.
J.Struct.Biol., 212, 2020
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6THI
 | | Solution structure of MeuNaTxalpha-1 toxin from Mesobuthus Eupeus | | Descriptor: | Sodium channel neurotoxin MeuNaTxalpha-1 | | Authors: | Mineev, K.S, Kuzmenkov, A.I, Khusainov, G.A, Arseniev, A.S, Vassilevski, A.A. | | Deposit date: | 2019-11-20 | | Release date: | 2020-12-02 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structure of MeuNaTx alpha-1 toxin from scorpion venom highlights the importance of the nest motif.
Proteins, 2021
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6TX3
 | | HPF1 bound to catalytic fragment of PARP2 | | Descriptor: | 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, Histone PARylation factor 1, Poly [ADP-ribose] polymerase 2,Poly [ADP-ribose] polymerase 2 | | Authors: | Suskiewicz, M.J, Ahel, I. | | Deposit date: | 2020-01-13 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation.
Nature, 579, 2020
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6YX2
 | | Crystal structure of SHANK1 PDZ in complex with a peptide-small molecule hybrid | | Descriptor: | 4-[[(~{E})-5-oxidanylidenepentanoyldiazenyl]methyl]benzoic acid, PWW-THR-ARG-LEU, SH3 and multiple ankyrin repeat domains protein 1 | | Authors: | Hegedus, Z, Hobor, F, Shoemark, D.K, Celis, S, Lian, L.J, Trinh, C.H, Sessions, R.B, Edwards, T.A, Wilson, A.J. | | Deposit date: | 2020-04-30 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Identification of beta-strand mediated protein-protein interaction inhibitors using ligand-directed fragment ligation.
Chem Sci, 12, 2021
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6TX1
 | | HPF1 from Nematostella vectensis | | Descriptor: | Predicted protein | | Authors: | Suskiewicz, M.J, Ahel, I. | | Deposit date: | 2020-01-13 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation.
Nature, 579, 2020
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6ZFW
 | | X-ray structure of the soluble N-terminal domain of T. cruzi PEX-14 | | Descriptor: | ACETATE ION, BETA-MERCAPTOETHANOL, GLYCEROL, ... | | Authors: | Softley, C.A, Ostertag, M.O, Sattler, M, Popowicz, G.P. | | Deposit date: | 2020-06-18 | | Release date: | 2020-12-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Deep learning model predicts water interaction sites on the surface of proteins using limited-resolution data.
Chem.Commun.(Camb.), 56, 2020
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6TZ7
 | | Crystal Structure of Aspergillus fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) | | Descriptor: | 1,2-ETHANEDIOL, 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, CALCIUM ION, ... | | Authors: | Fox III, D, Horanyi, P.S. | | Deposit date: | 2019-08-10 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents.
Nat Commun, 10, 2019
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7LCO
 | | Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | | Descriptor: | (3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate, 3C-like proteinase | | Authors: | Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | | Deposit date: | 2021-01-11 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies.
Eur.J.Med.Chem., 222, 2021
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