7OFE
| Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | Descriptor: | 2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]ethanoic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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7OFB
| Keap1 kelch domain bound to a small molecule fragment | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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7OFC
| Keap1 kelch domain bound to a small molecule fragment | Descriptor: | DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, SULFATE ION, ... | Authors: | Narayanan, D, Bach, A, Gajhede, M. | Deposit date: | 2021-05-04 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery. J.Med.Chem., 65, 2022
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8DH5
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8DH2
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5KEN
| EBOV GP in complex with variable Fab domains of IgGs c4G7 and c13C6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Ebola surface glycoprotein, ... | Authors: | Pallesen, J, Murin, C.D, de Val, N, Cottrell, C.A, Hastie, K.M, Turner, H.L, Fusco, M.L, Flyak, A.I, Zeitlin, L, Crowe Jr, J.E, Andersen, K.G, Saphire, E.O, Ward, A.B. | Deposit date: | 2016-06-09 | Release date: | 2016-09-07 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structures of Ebola virus GP and sGP in complex with therapeutic antibodies. Nat Microbiol, 1, 2016
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6VRK
| Cryo-EM structure of the wild-type human serotonin transporter complexed with Br-paroxetine and 8B6 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 antibody, heavy chain, ... | Authors: | Coleman, J.A, Navratna, V, Yang, D. | Deposit date: | 2020-02-07 | Release date: | 2020-03-11 | Last modified: | 2020-09-23 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Chemical and structural investigation of the paroxetine-human serotonin transporter complex. Elife, 9, 2020
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6NKM
| Structure of PhqE D166N Reductase/Diels-Alderase from Penicillium fellutanum in complex with NADP+ and substrate | Descriptor: | 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Short chain dehydrogenase | Authors: | Newmister, S.A, Dan, Q, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-01-07 | Release date: | 2019-10-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Fungal indole alkaloid biogenesis through evolution of a bifunctional reductase/Diels-Alderase. Nat.Chem., 11, 2019
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6O0V
| Crystal structure of the TIR domain G601P mutant from human SARM1, crystal form 2 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, Sterile alpha and TIR motif-containing protein 1 | Authors: | Horsefield, S, Burdett, H, Zhang, X, Manik, M.K, Shi, Y, Chen, J, Tiancong, Q, Gilley, J, Lai, J, Gu, W, Rank, M, Casey, L, Ericsson, D.J, Foley, G, Hughes, R.O, Bosanac, T, von Itzstein, M, Rathjen, J.P, Nanson, J.D, Boden, M, Dry, I.B, Williams, S.J, Staskawicz, B.J, Coleman, M.P, Ve, T, Dodds, P.N, Kobe, B. | Deposit date: | 2019-02-17 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | NAD+cleavage activity by animal and plant TIR domains in cell death pathways. Science, 365, 2019
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8DEJ
| D. vulgaris type I-C Cascade bound to dsDNA target | Descriptor: | CRISPR-associated protein, CT1133 family, TM1801 family, ... | Authors: | O'Brien, R.E, Bravo, J.P.K, Ramos, D, Hibshman, G.N, Wright, J.T, Taylor, D.W. | Deposit date: | 2022-06-20 | Release date: | 2023-02-22 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Structural snapshots of R-loop formation by a type I-C CRISPR Cascade. Mol.Cell, 83, 2023
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6Q3C
| CDK2 in complex with FragLite1 | Descriptor: | 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q3B
| CDK2 in complex with FragLite2 | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-04 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6W2B
| Anomalous bromine signal reveals the position of Br-paroxetine complexed with the serotonin transporter at the central site | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8B6 heavy chain antibody fragment, 8B6 light chain antibody fragment, ... | Authors: | Coleman, J.A, Navratna, V, Yang, D. | Deposit date: | 2020-03-05 | Release date: | 2020-03-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (4.7 Å) | Cite: | Chemical and structural investigation of the paroxetine-human serotonin transporter complex. Elife, 9, 2020
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6Q49
| CDK2 in complex with FragLite6 | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | Deposit date: | 2018-12-05 | Release date: | 2019-03-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
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6Q5R
| Crystal structure of a CC-Hex mutant that forms an antiparallel four-helix coiled coil CC-Hex*-LL-KgEb | Descriptor: | CC-Hex*-LL-KgEb, GLYCEROL | Authors: | Beesley, J.L, Rhys, G.G, Wood, C.W, Brady, R.L, Woolfson, D.N. | Deposit date: | 2018-12-09 | Release date: | 2019-05-22 | Last modified: | 2019-06-19 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Navigating the Structural Landscape of De Novo alpha-Helical Bundles. J.Am.Chem.Soc., 141, 2019
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8PK3
| CryoEM reconstruction of hemagglutinin HK68 of Influenza A virus bound to an Affimer reagent | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer molecule (A31), ... | Authors: | Debski-Antoniak, O, Flynn, A, Klebl, D.P, Tiede, C, Muench, S, Tomlinson, D, Fontana, J. | Deposit date: | 2023-06-24 | Release date: | 2024-01-03 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Exploiting the Affimer platform against influenza A virus To Be Published
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7OCV
| Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2021-04-28 | Release date: | 2021-07-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.432 Å) | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models. J.Med.Chem., 64, 2021
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8UR5
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8G1T
| Crystal structure of Bax core domain BH3-groove dimer - tetrameric fraction P21 | Descriptor: | 1,2-ETHANEDIOL, Apoptosis regulator BAX | Authors: | Cowan, A.D, Colman, P.M, Czabotar, P.E, Miller, M.S. | Deposit date: | 2023-02-02 | Release date: | 2023-12-27 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.092 Å) | Cite: | Sequence differences between BAX and BAK core domains manifest as differences in their interactions with lipids. Febs J., 291, 2024
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8UR7
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6QB3
| Apo Mcl1 in a complex with a scFv | Descriptor: | Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | Authors: | Kazmirski, S, Hargreaves, D. | Deposit date: | 2018-12-20 | Release date: | 2019-11-06 | Last modified: | 2019-11-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1. Acta Crystallogr D Struct Biol, 75, 2019
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6W8C
| K2P2.1 (TREK-1):ML335 complex, 1 mM K+ | Descriptor: | CADMIUM ION, DODECANE, HEXADECANE, ... | Authors: | Lolicato, M, Minor, D.L. | Deposit date: | 2020-03-20 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions. Sci Adv, 6, 2020
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8DDY
| Helical rods of far-red light-absorbing allophycocyanin in Synechococcus sp. | Descriptor: | Allophycocyanin subunit alpha, Allophycocyanin subunit beta, CHLORIDE ION, ... | Authors: | Gisriel, C.J, Shen, G.S, Soulier, N.T, Flesher, D.A, Brudvig, G.W, Bryant, D.A. | Deposit date: | 2022-06-19 | Release date: | 2023-04-05 | Method: | ELECTRON MICROSCOPY (2.89 Å) | Cite: | Helical allophycocyanin nanotubes absorb far-red light in a thermophilic cyanobacterium. Sci Adv, 9, 2023
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5I04
| Crystal structure of the orphan region of human endoglin/CD105 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Maltose-binding periplasmic protein,Endoglin, TRIETHYLENE GLYCOL, ... | Authors: | Saito, T, Bokhove, M, de Sanctis, D, Jovine, L. | Deposit date: | 2016-02-03 | Release date: | 2017-06-07 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Structural Basis of the Human Endoglin-BMP9 Interaction: Insights into BMP Signaling and HHT1. Cell Rep, 19, 2017
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5N15
| First Bromodomain (BD1) from Candida albicans Bdf1 in the unbound form | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Bromodomain-containing factor 1, GLYCEROL, ... | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | Deposit date: | 2017-02-05 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun, 8, 2017
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