6P4T
| Salmonella typhi PltB Homopentamer T65I Mutant with Neu5Ac-alpha-2-3-Gal-beta-1-4-GlcNAc Glycans | Descriptor: | N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Putative pertussis-like toxin subunit | Authors: | Nguyen, T, Milano, S.K, Hillpot, E.C, Yang, Y.A, Song, J. | Deposit date: | 2019-05-28 | Release date: | 2020-03-25 | Last modified: | 2020-08-05 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Salmonella Typhoid Toxin PltB Subunit and Its Non-typhoidal Salmonella Ortholog Confer Differential Host Adaptation and Virulence. Cell Host Microbe, 27, 2020
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7PEM
| Cryo-EM structure of phophorylated Drs2p-Cdc50p in a PS and ATP-bound E2P state | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Timcenko, M, Wang, Y, Lyons, J.A, Nissen, P, Lindorff-Larsen, K. | Deposit date: | 2021-08-10 | Release date: | 2022-08-24 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Substrate Transport and Specificity in a Phospholipid Flippase To Be Published
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8EUK
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6MKZ
| Crystal structure of murine 4-1BB/4-1BBL complex | Descriptor: | Tumor necrosis factor ligand superfamily member 9, Tumor necrosis factor receptor superfamily member 9, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Bitra, A, Zajonc, D.M, Doukov, T. | Deposit date: | 2018-09-26 | Release date: | 2018-12-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Crystal structure of the m4-1BB/4-1BBL complex reveals an unusual dimeric ligand that undergoes structural changes upon 4-1BB receptor binding. J. Biol. Chem., 294, 2019
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6MSL
| Integrin AlphaVBeta3 ectodomain bound to EETI-II 2.5D | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cystine Knot Protein 2.5D, ... | Authors: | van Agthoven, J.F, Arnaout, M.A. | Deposit date: | 2018-10-16 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.104 Å) | Cite: | Structural Basis of the Differential Binding of Engineered Knottins to Integrins alpha V beta 3 and alpha 5 beta 1. Structure, 27, 2019
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6P6R
| HCV NS3/4A protease domain of genotype 1a3a chimera in complex with glecaprevir | Descriptor: | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, 1,2-ETHANEDIOL, ... | Authors: | Timm, J, Schiffer, C.A. | Deposit date: | 2019-06-04 | Release date: | 2020-06-10 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.749 Å) | Cite: | Molecular mechanism of pan-genotypic HCV NS3/4A protease inhibition by glecaprevir and characterization of genotype-specific structural differences To Be Published
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7N9L
| KirBac3.1 C71S C262S | Descriptor: | 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Inward rectifier potassium channel Kirbac3.1, POTASSIUM ION, ... | Authors: | Gulbis, J.M, Black, K.A. | Deposit date: | 2021-06-18 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Ion currents through Kir potassium channels are gated by anionic lipids. Nat Commun, 13, 2022
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8F0F
| HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2022-11-02 | Release date: | 2023-02-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies. Bioorg.Med.Chem.Lett., 83, 2023
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7PG1
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5J3Z
| Crystal structure of m2hTDP2-CAT in complex with a small molecule inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2,4-dioxo-10-[3-(1H-tetrazol-5-yl)phenyl]-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-8-carbonitrile, ACETATE ION, ... | Authors: | Hornyak, P, Pearl, L.H, Caldecott, K.W, Oliver, A.W. | Deposit date: | 2016-03-31 | Release date: | 2016-05-04 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Mode of action of DNA-competitive small molecule inhibitors of tyrosyl DNA phosphodiesterase 2. Biochem.J., 473, 2016
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8CQY
| Crystal structure of the PTPN3 PDZ domain bound to the PBM TACE C-terminal peptide | Descriptor: | Disintegrin and metalloproteinase domain-containing protein 17, SODIUM ION, Tyrosine-protein phosphatase non-receptor type 3 | Authors: | Genera, M, Colcombet-Cazenave, B, Croitoru, A, Raynal, B, Mechaly, A, Caillet, J, Haouz, A, Wolff, N, Caillet-Saguy, C. | Deposit date: | 2023-03-07 | Release date: | 2023-05-10 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Interactions of the protein tyrosine phosphatase PTPN3 with viral and cellular partners through its PDZ domain: insights into structural determinants and phosphatase activity. Front Mol Biosci, 10, 2023
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7PFQ
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5JLC
| Structure of CYP51 from the pathogen Candida glabrata | Descriptor: | 2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, CHLORIDE ION, Lanosterol 14-alpha demethylase, ... | Authors: | Keniya, M.V, Sabherwal, M, Wilson, R.K, Sagatova, A.A, Tyndall, J.D.A, Monk, B.C. | Deposit date: | 2016-04-26 | Release date: | 2016-05-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structures of Full-Length Lanosterol 14 alpha-Demethylases of Prominent Fungal Pathogens Candida albicans and Candida glabrata Provide Tools for Antifungal Discovery. Antimicrob.Agents Chemother., 62, 2018
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5JMX
| Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305 | Descriptor: | (2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid, GLYCEROL, Metallo-beta-lactamase type 2, ... | Authors: | Stepanovs, D, McDonough, M.A, Schofield, C.J, Zhang, D, Brem, J. | Deposit date: | 2016-04-29 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structure activity relationship studies on rhodanines and derived enethiol inhibitors of metallo-beta-lactamases. Bioorg. Med. Chem., 26, 2018
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8EUL
| cytochrome P450terp (cyp108A1) mutant F188A bound to alpha-terpineol | Descriptor: | 1,2-ETHANEDIOL, Cytochrome P450-terp, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Gable, J.A, Follmer, A.H, Poulos, T.L. | Deposit date: | 2022-10-18 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Cooperative Substrate Binding Controls Catalysis in Bacterial Cytochrome P450terp (CYP108A1). J.Am.Chem.Soc., 2023
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7NBZ
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7Z13
| S. cerevisiae CMGE dimer nucleating origin DNA melting | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 45, ... | Authors: | Lewis, J.S, Sousa, J.S, Costa, A. | Deposit date: | 2022-02-24 | Release date: | 2022-06-15 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Mechanism of replication origin melting nucleated by CMG helicase assembly. Nature, 606, 2022
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5MOJ
| Crystal structure of IgE-Fc epsilon 3-4 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Ig epsilon chain C region, ... | Authors: | Dore, K.A, Davies, A.M, Drinkwater, N, Beavil, A.J, MacDonnell, J.M, Sutton, B.J. | Deposit date: | 2016-12-14 | Release date: | 2018-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Thermal sensitivity and flexibility of the C epsilon 3 domains in immunoglobulin E. Biochim. Biophys. Acta, 1865, 2017
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6MVI
| Apo Cel45A from Neurospora crassa OR74A | Descriptor: | Endoglucanase V | Authors: | Kadowaki, M.A.S, Polikarpov, I. | Deposit date: | 2018-10-25 | Release date: | 2019-10-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural insights into the hydrolysis pattern and molecular dynamics simulations of GH45 subfamily a endoglucanase from Neurospora crassa OR74A. Biochimie, 165, 2019
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6V1K
| Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI7273 | Descriptor: | 1,2-ETHANEDIOL, 4-[4-[(dimethylamino)methyl]-3,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 4 | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | Deposit date: | 2019-11-20 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
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6V1M
| Structure of NDM-1 bound to QPX7728 at 1.05 A | Descriptor: | (1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2019-11-20 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Discovery of Cyclic Boronic Acid QPX7728, an Ultrabroad-Spectrum Inhibitor of Serine and Metallo-beta-lactamases. J.Med.Chem., 63, 2020
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5MFE
| Designed armadillo repeat protein YIIIM5AII in complex with (RR)4 peptide | Descriptor: | (RR)4, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Hansen, S, Ernst, P, Reichen, C, Ewald, C, Mittl, P, Plueckthun, A. | Deposit date: | 2016-11-18 | Release date: | 2017-09-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol., 201, 2018
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5MFM
| Designed armadillo repeat protein peptide fusion YIIIM6AII_GS11_(KR)5 | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Importin subunit alpha, ... | Authors: | Hansen, S, Ernst, P, Reichen, C, Ewald, C, Mittl, P, Plueckthun, A. | Deposit date: | 2016-11-18 | Release date: | 2017-09-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Curvature of designed armadillo repeat proteins allows modular peptide binding. J. Struct. Biol., 201, 2018
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6MXE
| Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 18 | Descriptor: | CALCIUM ION, Stimulator of interferon genes protein, [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
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7B7E
| Room temperature X-ray structure of perdeuterated PLL lectin | Descriptor: | PLL lectin | Authors: | Gajdos, L, Blakeley, M.P, Kumar, A, Wimmerova, M, Haertlein, M, Forsyth, V.T, Imberty, A, Devos, J.M. | Deposit date: | 2020-12-10 | Release date: | 2021-03-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Visualization of hydrogen atoms in a perdeuterated lectin-fucose complex reveals key details of protein-carbohydrate interactions. Structure, 29, 2021
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