8CRH
 
 | | Crystal structure of Candida auris dihydrofolate reductase complexed with NADPH and cycloguanil | | Descriptor: | 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Kirkman, T.J, Dias, M.V.B. | | Deposit date: | 2023-03-08 | | Release date: | 2023-08-02 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Crystal structure of dihydrofolate reductase from the emerging pathogenic fungus Candida auris.
Acta Crystallogr D Struct Biol, 79, 2023
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6FQV
 | | 2.60A BINARY COMPLEX OF S.AUREUS GYRASE with UNCLEAVED DNA | | Descriptor: | DNA (5'-D(*GP*AP*GP*CP*GP*TP*AP*CP*GP*GP*CP*CP*GP*TP*AP*CP*GP*CP*TP*T)-3'), DNA gyrase subunit A, DNA gyrase subunit B,DNA gyrase subunit B, ... | | Authors: | Bax, B.D, Germe, T, Basque, E, Maxwell, A. | | Deposit date: | 2018-02-14 | | Release date: | 2018-04-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A new class of antibacterials, the imidazopyrazinones, reveal structural transitions involved in DNA gyrase poisoning and mechanisms of resistance.
Nucleic Acids Res., 46, 2018
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8OHW
 | | Crystal structure of heparanase from Burkholderia pseudomallei in complex with siastatin B derived inhibitor | | Descriptor: | (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid, 1,2-ETHANEDIOL, Glycoside hydrolase family 44 domain-containing protein | | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2023-03-21 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
J.Am.Chem.Soc., 146, 2024
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8OHT
 | | Crystal structure of Beta-glucuronidase from Acidobacterium capsulatum in complex with competitive inhibitor derrived from siastatin B | | Descriptor: | (3~{S},4~{S},5~{S},6~{R})-4,5,6-tris(oxidanyl)piperidine-3-carboxylic acid, SULFATE ION, beta-glucuronidase from Acidobacterium capsulatum | | Authors: | Armstrong, Z, Yurong, C, Wu, L, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2023-03-21 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Molecular Basis for Inhibition of Heparanases and beta-Glucuronidases by Siastatin B.
J.Am.Chem.Soc., 146, 2024
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4YIW
 | | DIHYDROOROTASE FROM BACILLUS ANTHRACIS WITH SUBSTRATE BOUND | | Descriptor: | Dihydroorotase, N-CARBAMOYL-L-ASPARTATE, ZINC ION | | Authors: | Lei, H, Santarsiero, B.D, Rice, A.J, Lee, H, Johnson, M.E. | | Deposit date: | 2015-03-02 | | Release date: | 2016-08-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).
Bioorg.Med.Chem., 24, 2016
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8UHD
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8UI0
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7BAD
 | | Crystal structure of PAFB in complex with p-sulfonato-calix[8]arene and zinc | | Descriptor: | Antifungal protein, PHOSPHATE ION, ZINC ION, ... | | Authors: | Guagnini, F, Huber, A, Alex, J.M, Marx, F, Crowley, P.B. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Porous assembly of an antifungal protein mediated by zinc and sulfonato-calix[8]arene.
J.Struct.Biol., 213, 2021
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6R2G
 | | Crystal structure of a single-chain protein mimetic of the gp41 NHR trimer in complex with the synthetic CHR peptide C34 | | Descriptor: | Envelope glycoprotein gp160, PHOSPHATE ION, Single-chain protein mimetics of the N-terminal heptad-repeat region of gp41 | | Authors: | Camara-Artigas, A, Conejero-Lara, F, Jurado, S, Cano-Munoz, M, Morel, B. | | Deposit date: | 2019-03-17 | | Release date: | 2019-07-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural and Thermodynamic Analysis of HIV-1 Fusion Inhibition Using Small gp41 Mimetic Proteins.
J.Mol.Biol., 431, 2019
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7BAF
 | | Crystal structure of PAFB in complex with zinc | | Descriptor: | ACETATE ION, Antifungal protein, ZINC ION | | Authors: | Guagnini, F, Huber, A, Alex, J.M, Marx, F, Crowley, P.B. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.123 Å) | | Cite: | Porous assembly of an antifungal protein mediated by zinc and sulfonato-calix[8]arene.
J.Struct.Biol., 213, 2021
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7BAE
 | | Crystal structure of PAFB | | Descriptor: | Antifungal protein | | Authors: | Guagnini, F, Huber, A, Alex, J.M, Marx, F, Crowley, P.B. | | Deposit date: | 2020-12-15 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Porous assembly of an antifungal protein mediated by zinc and sulfonato-calix[8]arene.
J.Struct.Biol., 213, 2021
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6FNJ
 | | Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with an isomer of NVP-BHG712 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-3-[(2-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-B receptor 4 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-02-04 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.239 Å) | | Cite: | NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
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6W1I
 | | Re-interpretation of ppGpp (G4P) electron density in the deposited crystal structure of Xanthine phosphoribosyltransferase (XPRT) (1Y0B). | | Descriptor: | GUANOSINE-5',3'-TETRAPHOSPHATE, SODIUM ION, Xanthine phosphoribosyltransferase | | Authors: | Satyshur, K.A, Anderson, B.W, Keck, J.L, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2020-03-04 | | Release date: | 2020-07-29 | | Last modified: | 2021-04-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular Mechanism of Regulation of the Purine Salvage Enzyme XPRT by the Alarmones pppGpp, ppGpp, and pGpp.
J.Mol.Biol., 432, 2020
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8UMC
 | | Deinococcus aerius TR0125 C-glucosyl deglycosidase (CGD), cryo-EM | | Descriptor: | DUF6379 domain-containing protein, MANGANESE (II) ION, Xylose isomerase-like TIM barrel domain-containing protein | | Authors: | Furlanetto, V, Kalyani, D.C, Kostelac, A, Haltrich, D, Hallberg, B.M, Divne, C. | | Deposit date: | 2023-10-17 | | Release date: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structural and Functional Characterization of a Gene Cluster Responsible for Deglycosylation of C-glucosyl Flavonoids and Xanthonoids by Deinococcus aerius.
J.Mol.Biol., 436, 2024
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6W5F
 | | Class D beta-lactamase BSU-2 delta mutant | | Descriptor: | 1,2-ETHANEDIOL, BSU-2delta mutant, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Smith, C.A, Vakulenko, S.B, Stewart, N.K, Toth, M. | | Deposit date: | 2020-03-13 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A surface loop modulates activity of the Bacillus class D beta-lactamases.
J.Struct.Biol., 211, 2020
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7JW4
 | | Crystal structure of PdGH110B in complex with D-galactose | | Descriptor: | CHLORIDE ION, Glycoside hydrolase family 110, NICKEL (II) ION, ... | | Authors: | Hettle, A.G, Boraston, A.B. | | Deposit date: | 2020-08-24 | | Release date: | 2020-11-04 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.342 Å) | | Cite: | The structure of a family 110 glycoside hydrolase provides insight into the hydrolysis of alpha-1,3-galactosidic linkages in lambda-carrageenan and blood group antigens.
J.Biol.Chem., 295, 2020
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6H13
 | | Crystal structure of TcACHE complexed to1-(4-((Methyl((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)pyridin-2-yl)-3-(6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)urea | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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7BU5
 | | Crystal Structure of Human SLX4 and MUS81 | | Descriptor: | GLYCINE, MUS81 endonuclease homolog (Yeast), isoform CRA_b, ... | | Authors: | Wan, B, Wu, J, Lei, M. | | Deposit date: | 2020-04-04 | | Release date: | 2021-04-07 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SLX4 control MUS81 endonuclease function in telomere through an intermolecular SAP domain
To be published
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3MOR
 | | Crystal structure of Cathepsin B from Trypanosoma Brucei | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Cathepsin B-like cysteine protease, ... | | Authors: | Cupelli, K, Stehle, T. | | Deposit date: | 2010-04-23 | | Release date: | 2011-11-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | In vivo protein crystallization opens new routes in structural biology.
Nat.Methods, 9, 2012
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7B4X
 | | Notum complex with ARUK3002697 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Jones, E.Y, Fish, P. | | Deposit date: | 2020-12-02 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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6VXJ
 | | Structure of ABCG2 bound to SN38 | | Descriptor: | 7-ethyl-10-hydroxycamptothecin, Broad substrate specificity ATP-binding cassette transporter ABCG2, CHOLESTEROL | | Authors: | Orlando, B.J, Liao, M. | | Deposit date: | 2020-02-22 | | Release date: | 2020-05-13 | | Last modified: | 2020-05-20 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | ABCG2 transports anticancer drugs via a closed-to-open switch.
Nat Commun, 11, 2020
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6W3K
 | | Structure of unphosphorylated human IRE1 bound to G-9807 | | Descriptor: | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Lammens, A, Wang, W, Ferri, E, Rudolph, J. | | Deposit date: | 2020-03-09 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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5VN3
 | | Cryo-EM model of B41 SOSIP.664 in complex with soluble CD4 (D1-D2) and fragment antigen binding variable domain of 17b | | Descriptor: | 17b Fab heavy chain, 17b Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ozorowski, G, Pallesen, J, Ward, A.B. | | Deposit date: | 2017-04-28 | | Release date: | 2017-07-12 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Open and closed structures reveal allostery and pliability in the HIV-1 envelope spike.
Nature, 547, 2017
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6C5V
 | | An anti-gH/gL antibody that neutralizes dual-tropic infection defines a site of vulnerability on Epstein-Barr virus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody Fab AMMO1 heavy chain, Antibody Fab AMMO1 light chain, ... | | Authors: | Snijder, J, Ortego, M.S, Weidle, C, Stuart, A.B, Gray, M.A, McElrath, M.J, Pancera, M, Veesler, D, McGuire, A.T, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2018-01-16 | | Release date: | 2018-05-02 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | An Antibody Targeting the Fusion Machinery Neutralizes Dual-Tropic Infection and Defines a Site of Vulnerability on Epstein-Barr Virus.
Immunity, 48, 2018
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8W5C
 | | Crystal structure of FGFR4 kinase domain in complex with 8K | | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide | | Authors: | Zhang, Z.M, Huang, H.S. | | Deposit date: | 2023-08-26 | | Release date: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
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