4WHW
| Direct photocapture of bromodomains using tropolone chemical probes | Descriptor: | 1,2-ETHANEDIOL, 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one, Bromodomain-containing protein 4 | Authors: | Hett, E.C, Piatnitski Chekler, E.L, Basak, A, Bonin, P.D, Denny, R.A, Flick, A.C, Geoghegan, K.F, Liu, S, Pletcher, M.T, Robinson, R.P, Sahasrabudhe, P, Salter, S, Stock, I.A, Jones, L.H. | Deposit date: | 2014-09-23 | Release date: | 2015-10-28 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.345 Å) | Cite: | Direct photocapture of bromodomains using tropolone chemical probes To Be Published
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7U0U
| Crystal Structure of a Aspergillus fumigatus Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-506 | Descriptor: | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, CALCIUM ION, PHOSPHATE ION, ... | Authors: | Fox III, D, Abendroth, J, DeBouver, N.D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2022-02-18 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus. Mbio, 13, 2022
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4WF5
| Crystal structure of E.Coli DsbA soaked with compound 4 | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid, COPPER (II) ION, ... | Authors: | Adams, L.A, Sharma, P, Mohanty, B, Ilyichova, O.V, Mulcair, M.D, Williams, M.L, Gleeson, E.C, Totsika, M, Doak, B.C, Caria, S, Rimmer, K, Shouldice, S.R, Vazirani, M, Headey, S.J, Plumb, B.R, Martin, J.L, Heras, B, Simpson, J.S, Scanlon, M.J. | Deposit date: | 2014-09-12 | Release date: | 2015-01-21 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Application of Fragment-Based Screening to the Design of Inhibitors of Escherichia coli DsbA. Angew.Chem.Int.Ed.Engl., 54, 2015
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6FB3
| Teneurin 2 Partial Extracellular Domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Teneurin-2, ... | Authors: | Jackson, V.A, Carrasquero, M, Lowe, E.D, Seiradake, E. | Deposit date: | 2017-12-18 | Release date: | 2018-03-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structures of Teneurin adhesion receptors reveal an ancient fold for cell-cell interaction. Nat Commun, 9, 2018
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7U0T
| Crystal Structure of a human Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-520 | Descriptor: | (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 1,2-ETHANEDIOL, CALCIUM ION, ... | Authors: | Fox III, D, Mayclin, S.J, DeBouver, N.D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2022-02-18 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus. Mbio, 13, 2022
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6WBO
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6BWD
| 3.7 angstrom cryoEM structure of truncated mouse TRPM7 | Descriptor: | CHOLESTEROL HEMISUCCINATE, MAGNESIUM ION, Transient receptor potential cation channel subfamily M member 7 | Authors: | Zhang, J, Li, Z, Duan, J, Li, J, Hulse, R.E, Santa-Cruz, A, Abiria, S.A, Krapivinsky, G, Clapham, D.E. | Deposit date: | 2017-12-14 | Release date: | 2018-08-15 | Last modified: | 2019-12-18 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Structure of the mammalian TRPM7, a magnesium channel required during embryonic development. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6YXX
| State A of the Trypanosoma brucei mitoribosomal large subunit assembly intermediate | Descriptor: | 12S ribosomal RNA, 50S ribosomal protein L13, putative, ... | Authors: | Jaskolowski, M, Ramrath, D.J.F, Bieri, P, Niemann, M, Mattei, S, Calderaro, S, Leibundgut, M.A, Horn, E.K, Boehringer, D, Schneider, A, Ban, N. | Deposit date: | 2020-05-04 | Release date: | 2020-10-14 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structural Insights into the Mechanism of Mitoribosomal Large Subunit Biogenesis. Mol.Cell, 79, 2020
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6YXS
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7LU6
| Crystal structure of the mouse Kirrel3 D1 homodimer | Descriptor: | Kin of IRRE-like protein 3, SODIUM ION | Authors: | Roman, C.A, Pak, J.S, Wang, J, Ozkan, E. | Deposit date: | 2021-02-21 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Molecular and structural basis of olfactory sensory neuron axon coalescence by Kirrel receptors. Cell Rep, 37, 2021
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6HMP
| Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azoimidazole-based Inhibitor (compound 3) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, PHOSPHATE ION | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | Deposit date: | 2018-09-12 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.039 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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6Z1T
| MAP3K14 (NIK) in complex with 4S/3694 | Descriptor: | 4S/3694, Mitogen-activated protein kinase kinase kinase 14 | Authors: | Jacoby, E, van Vlijmen, H, Querolle, O, Stansfield, I, Meerpoel, L, Versele, M, Hynd, G, Attar, R. | Deposit date: | 2020-05-14 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | FEP+ calculations predict a stereochemical SAR switch for first-in-class indoline NIK inhibitors for multiple myeloma Future Drug Discov, 2, 2020
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6ZHB
| 3D electron diffraction structure of bovine insulin | Descriptor: | Insulin, ZINC ION | Authors: | Blum, T, Housset, D, Clabbers, M.T.B, van Genderen, E, Bacia-Verloop, M, Zander, U, McCarthy, A.A, Schoehn, G, Ling, W.L, Abrahams, J.P. | Deposit date: | 2020-06-22 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | ELECTRON CRYSTALLOGRAPHY (3.25 Å) | Cite: | Statistically correcting dynamical electron scattering improves the refinement of protein nanocrystals, including charge refinement of coordinated metals. Acta Crystallogr D Struct Biol, 77, 2021
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6PS4
| XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551. | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol, CHOLESTEROL, ... | Authors: | Ishchenko, A, Stauch, B, Han, G.W, Batyuk, A, Shiriaeva, A, Li, C, Zatsepin, N.A, Weierstall, U, Liu, W, Nango, E, Nakane, T, Tanaka, R, Tono, K, Joti, Y, Iwata, S, Moraes, I, Gati, C, Cherezov, C. | Deposit date: | 2019-07-12 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Toward G protein-coupled receptor structure-based drug design using X-ray lasers. Iucrj, 6, 2019
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8TUU
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2BO4
| Dissection of mannosylglycerate synthase: an archetypal mannosyltransferase | Descriptor: | CITRATE ANION, MANNOSYLGLYCERATE SYNTHASE | Authors: | Flint, J, Taylor, E, Yang, M, Bolam, D.N, Tailford, L.E, Martinez-Fleites, C, Dodson, E.J, Davis, B.G, Gilbert, H.J, Davies, G.J. | Deposit date: | 2005-04-07 | Release date: | 2005-06-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Dissection and High-Throughput Screening of Mannosylglyceerate Synthase Nat.Struct.Mol.Biol., 12, 2005
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8TUT
| Merkel Cell Polyomavirus LTA NLSct bound to importin alpha 2 | Descriptor: | Importin subunit alpha-1, PRO-PRO-LYS-PRO-LYS-LYS-ASN-ARG-GLU | Authors: | Cross, E.M, Forwood, J.K, Alvisi, G. | Deposit date: | 2023-08-17 | Release date: | 2024-02-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | A functional and structural comparative analysis of large tumor antigens reveals evolution of different importin alpha-dependent nuclear localization signals. Protein Sci., 33, 2024
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1T3W
| Crystal Structure of the E.coli DnaG C-terminal domain (residues 434 to 581) | Descriptor: | ACETIC ACID, DNA primase | Authors: | Oakley, A.J, Loscha, K.V, Schaeffer, P.M, Liepinsh, E, Wilce, M.C.J, Otting, G, Dixon, N.E. | Deposit date: | 2004-04-28 | Release date: | 2004-11-02 | Last modified: | 2016-09-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal and solution structures of the helicase-binding domain of Escherichia coli primase J.Biol.Chem., 280, 2005
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4WMR
| STRUCTURE OF MCL1 BOUND TO BRD inhibitor ligand 1 AT 1.7A | Descriptor: | 7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, PYROPHOSPHATE 2-, ... | Authors: | CLIFTON, M.C, EDWARDS, T.E. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
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3J47
| Formation of an intricate helical bundle dictates the assembly of the 26S proteasome lid | Descriptor: | 26S proteasome regulatory subunit RPN11, 26S proteasome regulatory subunit RPN12, 26S proteasome regulatory subunit RPN3, ... | Authors: | Estrin, E, Lopez-Blanco, J.R, Chacon, P, Martin, A. | Deposit date: | 2013-06-27 | Release date: | 2013-08-28 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (7.4 Å) | Cite: | Formation of an Intricate Helical Bundle Dictates the Assembly of the 26S Proteasome Lid. Structure, 21, 2013
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8TUR
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6G4M
| Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 1 | Descriptor: | 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Santoni, G, De la Mora, E, de Souza, J, Silman, I, Sussman, J, Baati, R, Weik, M, Nachon, F. | Deposit date: | 2018-03-28 | Release date: | 2018-08-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents. J. Med. Chem., 61, 2018
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6B3W
| Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | Descriptor: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | Authors: | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | Deposit date: | 2017-09-25 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497). J. Med. Chem., 61, 2018
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6YU8
| RNA Methyltransferase of Sudan Ebola Virus | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Ferron, F, Valle, C, Zamboni, V, Canard, B, Decroly, E. | Deposit date: | 2020-04-25 | Release date: | 2021-02-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.841 Å) | Cite: | First insights into the structural features of Ebola virus methyltransferase activities. Nucleic Acids Res., 49, 2021
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8A12
| Plasmodium falciparum Myosin A full-length, post-rigor state complexed to Mg.ATP-gamma-S | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Moussaoui, D, Robblee, J.P, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Robert-Paganin, J, Trybus, K.M, Houdusse, A. | Deposit date: | 2022-05-31 | Release date: | 2023-06-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design. Nat Commun, 14, 2023
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