7Z6C
 
 | | Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide. | | Descriptor: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Alberti, M, Lolli, M.L, Boschi, D, Sainas, S, Rizzi, M, Ferraris, D.M, Miggiano, R. | | Deposit date: | 2022-03-11 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting Acute Myelogenous Leukemia Using Potent Human Dihydroorotate Dehydrogenase Inhibitors Based on the 2-Hydroxypyrazolo[1,5- a ]pyridine Scaffold: SAR of the Aryloxyaryl Moiety.
J.Med.Chem., 65, 2022
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7Z6B
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7Z6A
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7Z68
 | | Pseudomonas aeruginosa Elastase in complex with a Thiol based inhibitor (R-and S-configured) | | Descriptor: | (2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide, CALCIUM ION, GLYCEROL, ... | | Authors: | Klein, A, Hirsch, A. | | Deposit date: | 2022-03-11 | | Release date: | 2023-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Dual inhibitors of Pseudomonas aeruginosa virulence factors LecA and LasB
To Be Published
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7Z61
 | | Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18) | | Descriptor: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Goldberg, F.W, Ting, A.K.T, Schimpl, M. | | Deposit date: | 2022-03-10 | | Release date: | 2022-07-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.738 Å) | | Cite: | Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8 H -purin-8-one Inhibitors of DNA-PK.
Acs Med.Chem.Lett., 13, 2022
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7Z5Z
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7Z5Y
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7Z5X
 | | ROS1 with AstraZeneca ligand 2 | | Descriptor: | (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, Proto-oncogene tyrosine-protein kinase ROS | | Authors: | Hargreaves, D. | | Deposit date: | 2022-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.035 Å) | | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
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7Z5W
 | | ROS1 with AstraZeneca ligand 1 | | Descriptor: | Proto-oncogene tyrosine-protein kinase ROS, SULFATE ION, ~{N}-[6-methyl-2-[(2~{S})-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine | | Authors: | Hargreaves, D. | | Deposit date: | 2022-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.254 Å) | | Cite: | Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors.
J.Chem.Inf.Model., 62, 2022
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7Z5U
 | | Crystal structure of the peptidase domain of collagenase G from Clostridium histolyticum in complex with a hydroxamate-based inhibitor | | Descriptor: | (2~{R})-~{N}-[2-[4-[(2-acetamidophenoxy)methyl]-1,2,3-triazol-1-yl]ethyl]-2-(2-methylpropyl)-~{N}'-oxidanyl-propanediamide, CALCIUM ION, Collagenase ColG, ... | | Authors: | Schoenauer, E, Brandstetter, H. | | Deposit date: | 2022-03-10 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and Characterization of Synthesized and FDA-Approved Inhibitors of Clostridial and Bacillary Collagenases.
J.Med.Chem., 65, 2022
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7Z5Q
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7Z5O
 | | W-formate dehydrogenase from Desulfovibrio vulgaris - Dithionite reduced form | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, Formate dehydrogenase, ... | | Authors: | Mota, C, Oliveira, A.R, Klymanska, K, Pereira, I.C, Romao, M.J. | | Deposit date: | 2022-03-09 | | Release date: | 2022-07-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.527 Å) | | Cite: | Spectroscopic and Structural Characterization of Reduced Desulfovibrio vulgaris Hildenborough W-FdhAB Reveals Stable Metal Coordination during Catalysis.
Acs Chem.Biol., 17, 2022
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7Z5M
 | | Crystal structure of YTHDF2 with compound YLI_DC1_008 | | Descriptor: | CHLORIDE ION, GLYCEROL, SULFATE ION, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-09 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
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7Z5L
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7Z5J
 | | The molybdenum storage protein loaded with tungstate | | Descriptor: | 1,1,3,3,5,7,7,9,11,15,15-undecakis($l^{1}-oxidanyl)-2$l^{4},4$l^{3},6$l^{5},8,10,12,14,16,17,18,19$l^{3},20,21,22,23-pentadecaoxa-1$l^{6},3$l^{6},5$l^{6},7$l^{6},9$l^{6},11$l^{6},13$l^{6},15$l^{6}-octatungstapentadecacyclo[7.7.1.1^{1,13}.1^{3,5}.1^{3,15}.1^{5,7}.1^{5,11}.1^{7,11}.0^{2,13}.0^{2,15}.0^{4,13}.0^{6,9}.0^{6,11}.0^{6,13}.0^{9,19}]tricosane, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Ermler, U, Aziz, I, Kaltwasser, S, Kayastha, K, Vonck, J. | | Deposit date: | 2022-03-09 | | Release date: | 2022-07-13 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.58 Å) | | Cite: | The molybdenum storage protein forms and deposits distinct polynuclear tungsten oxygen aggregates.
J.Inorg.Biochem., 234, 2022
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7Z5F
 | | VP2-only capsid of MVM D263A mutant | | Descriptor: | Capsid protein VP1 | | Authors: | Luque, D, Ortega-Esteban, A, Valbuena, A, Vilas, J.L, Rodriguez-Huete, A, Mateu, M.G, Caston, J.R. | | Deposit date: | 2022-03-09 | | Release date: | 2023-03-08 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Equilibrium Dynamics of a Biomolecular Complex Analyzed at Single-amino Acid Resolution by Cryo-electron Microscopy.
J.Mol.Biol., 435, 2023
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7Z5E
 | | VP2-only capsid of MVM D263A mutant | | Descriptor: | Capsid protein VP1 | | Authors: | Luque, D, Ortega-Esteban, A, Valbuena, A, Vilas, J.L, Rodriguez-Huete, A, Mateu, M.G, Caston, J.R. | | Deposit date: | 2022-03-09 | | Release date: | 2023-03-08 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.32 Å) | | Cite: | Equilibrium Dynamics of a Biomolecular Complex Analyzed at Single-amino Acid Resolution by Cryo-electron Microscopy.
J.Mol.Biol., 435, 2023
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7Z5D
 | | VP2-only capsid of wt MVM prototype strain p | | Descriptor: | Capsid protein VP1 | | Authors: | Luque, D, Ortega-Esteban, A, Valbuena, A, Vilas, J.L, Rodriguez-Huete, A, Mateu, M.G, Caston, J.R. | | Deposit date: | 2022-03-09 | | Release date: | 2023-03-08 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.42 Å) | | Cite: | Equilibrium Dynamics of a Biomolecular Complex Analyzed at Single-amino Acid Resolution by Cryo-electron Microscopy.
J.Mol.Biol., 435, 2023
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7Z57
 | | Crystal structure of Human Serum Albumin in complex with surfactant GenX (2,3,3,3-tetrafluoro-2-(heptafluoropropoxy) propanoate) | | Descriptor: | (2R)-2,3,3,3-tetrakis(fluoranyl)-2-[1,1,2,2,3,3,3-heptakis(fluoranyl)propoxy]propanoic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, Albumin, ... | | Authors: | Liberi, S, Moro, G, Vascon, F, Linciano, S, De Toni, L, Angelin, A, Cendron, L. | | Deposit date: | 2022-03-08 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Investigation of the Interaction between Human Serum Albumin and Branched Short-Chain Perfluoroalkyl Compounds.
Chem.Res.Toxicol., 35, 2022
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7Z54
 | | Crystal structure of YTHDF2 with compound YLI_DC1_006 | | Descriptor: | 9-cyclopropyl-~{N}-methyl-purin-6-amine, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nai, F, Li, Y, Dolbois, A, Caflisch, A. | | Deposit date: | 2022-03-07 | | Release date: | 2022-06-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
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7Z50
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7Z4W
 | | gp6/gp15/gp16 connector complex of bacteriophage SPP1 | | Descriptor: | Head completion protein gp15, Head completion protein gp16, Portal protein | | Authors: | Orlov, I, Roche, S, Tavares, P, Orlova, E.V. | | Deposit date: | 2022-03-05 | | Release date: | 2022-11-30 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | CryoEM structure and assembly mechanism of a bacterial virus genome gatekeeper.
Nat Commun, 13, 2022
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7Z4V
 | | Structure of Serine-Threonine kinase STK25 in complex with compound | | Descriptor: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase 25, ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-4-pyrrolidin-1-ylsulfonyl-benzamide | | Authors: | Nawrotek, A, Vuillard, L, Miallau, L. | | Deposit date: | 2022-03-04 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.644 Å) | | Cite: | Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25.
Bioorg.Med.Chem.Lett., 75, 2022
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7Z4U
 | | Crystal structure of YTHDF2 with compound YLI_DF_028 | | Descriptor: | 6-cyclopropyl-3-methyl-1H-pyrimidine-2,4-dione, CHLORIDE ION, GLYCEROL, ... | | Authors: | Nai, F, Li, Y, Caflisch, A. | | Deposit date: | 2022-03-04 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Fragment Ligands of the m 6 A-RNA Reader YTHDF2.
Acs Med.Chem.Lett., 13, 2022
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7Z4T
 | | AAL160 FAB IN COMPLEX WITH HUMAN INTERLEUKIN-1 BETA | | Descriptor: | AAL160 Fab heavy-chain, AAL160 light-chain, Interleukin-1 beta | | Authors: | Rondeau, J.M, Lehmann, S. | | Deposit date: | 2022-03-04 | | Release date: | 2023-02-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | "Redirecting an anti-IL-1 beta antibody to bind a new, unrelated and computationally predicted epitope on hIL-17A".
Commun Biol, 6, 2023
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