6ZE2
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![BU of 6ze2 by Molmil](/molmil-images/mine/6ze2) | FAD-dependent oxidoreductase from Chaetomium thermophilum | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | Authors: | Svecova, L, Skalova, T, Kolenko, P, Koval, T, Oestergaard, L.H, Dohnalek, J. | Deposit date: | 2020-06-16 | Release date: | 2021-05-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Crystallographic fragment screening-based study of a novel FAD-dependent oxidoreductase from Chaetomium thermophilum. Acta Crystallogr D Struct Biol, 77, 2021
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6DHE
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![BU of 6dhe by Molmil](/molmil-images/mine/6dhe) | RT XFEL structure of the dark-stable state of Photosystem II (0F, S1-rich) at 2.05 Angstrom resolution | Descriptor: | (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | Authors: | Kern, J, Chatterjee, R, Young, I.D, Fuller, F.D, Lassalle, L, Ibrahim, M, Gul, S, Fransson, T, Brewster, A.S, Alonso-Mori, R, Hussein, R, Zhang, M, Douthit, L, de Lichtenberg, C, Cheah, M.H, Shevela, D, Wersig, J, Seufert, I, Sokaras, D, Pastor, E, Weninger, C, Kroll, T, Sierra, R.G, Aller, P, Butryn, A, Orville, A.M, Liang, M, Batyuk, A, Koglin, J.E, Carbajo, S, Boutet, S, Moriarty, N.W, Holton, J.M, Dobbek, H, Adams, P.D, Bergmann, U, Sauter, N.K, Zouni, A, Messinger, J, Yano, J, Yachandra, V.K. | Deposit date: | 2018-05-20 | Release date: | 2018-11-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structures of the intermediates of Kok's photosynthetic water oxidation clock. Nature, 563, 2018
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6Z19
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![BU of 6z19 by Molmil](/molmil-images/mine/6z19) | Crystal structure of P8C9 bound to CK2alpha | Descriptor: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, ... | Authors: | Atkinson, E, Iegre, J, Brear, P, Baker, D, Sore, H, Hyvonen, M, Spring, D. | Deposit date: | 2020-05-13 | Release date: | 2021-05-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of small cyclic peptides targeting the CK2 alpha / beta interface. Chem.Commun.(Camb.), 58, 2022
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7RFC
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![BU of 7rfc by Molmil](/molmil-images/mine/7rfc) | |
8BT7
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![BU of 8bt7 by Molmil](/molmil-images/mine/8bt7) | Notum Inhibitor ARUK3004903 | Descriptor: | 1,2-ETHANEDIOL, 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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5VRI
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![BU of 5vri by Molmil](/molmil-images/mine/5vri) | Crystal structure of SsoPox AsA6 mutant (F46L-C258A-W263M-I280T) - closed form | Descriptor: | 1,2-ETHANEDIOL, Aryldialkylphosphatase, COBALT (II) ION, ... | Authors: | Hiblot, J, Gotthard, G, Jacquet, P, Daude, D, Bergonzi, C, Chabriere, E, Elias, M. | Deposit date: | 2017-05-10 | Release date: | 2017-12-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Rational engineering of a native hyperthermostable lactonase into a broad spectrum phosphotriesterase. Sci Rep, 7, 2017
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7MT0
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![BU of 7mt0 by Molmil](/molmil-images/mine/7mt0) | Structure of the adeno-associated virus 9 capsid at pH 7.4 | Descriptor: | Capsid protein VP1 | Authors: | Penzes, J.J, Chipman, P, Bhattacharya, N, Zeher, A, Huang, R, McKenna, R, Agbandje-McKenna, M. | Deposit date: | 2021-05-12 | Release date: | 2021-06-02 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (2.82 Å) | Cite: | Adeno-associated Virus 9 Structural Rearrangements Induced by Endosomal Trafficking pH and Glycan Attachment. J.Virol., 95, 2021
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8BTI
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![BU of 8bti by Molmil](/molmil-images/mine/8bti) | Notum Inhibitor ARUK3004556 | Descriptor: | 1,2-ETHANEDIOL, 1-(4-chloranylindol-1-yl)-2-methoxy-ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-14 | Last modified: | 2023-06-28 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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6DMK
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![BU of 6dmk by Molmil](/molmil-images/mine/6dmk) | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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4NGT
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![BU of 4ngt by Molmil](/molmil-images/mine/4ngt) | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Tykvart, J, Pachl, P. | Deposit date: | 2013-11-02 | Release date: | 2014-06-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery. Bioorg.Med.Chem., 22, 2014
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5VW5
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![BU of 5vw5 by Molmil](/molmil-images/mine/5vw5) | Nicotinamide soak of Y316A mutant of corn root ferredoxin:NADP+ reductase | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP reductase, MAGNESIUM ION, ... | Authors: | Kean, K.M, Carpenter, R.A, Hall, A.R, Karplus, P.A. | Deposit date: | 2017-05-21 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.953 Å) | Cite: | High-resolution studies of hydride transfer in the ferredoxin:NADP(+) reductase superfamily. FEBS J., 284, 2017
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4EOF
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![BU of 4eof by Molmil](/molmil-images/mine/4eof) | Lysozyme in the presence of arginine | Descriptor: | ACETATE ION, ARGININE, CHLORIDE ION, ... | Authors: | Sharma, P, Ashish | Deposit date: | 2012-04-14 | Release date: | 2013-04-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Characterization of heat induced spherulites of lysozyme reveals new insight on amyloid initiation. Sci Rep, 6, 2016
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7MG8
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![BU of 7mg8 by Molmil](/molmil-images/mine/7mg8) | Concanavalin A bound to a DNA glycoconjugate, Man-CGCG | Descriptor: | 3-{[2-(2-hydroxyethoxy)ethyl]amino}-4-[(6-hydroxyhexyl)amino]cyclobut-3-ene-1,2-dione, CALCIUM ION, Concanavalin-A, ... | Authors: | Partridge, B.E, Winegar, P.H, Mirkin, C.A. | Deposit date: | 2021-04-12 | Release date: | 2021-06-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Redefining Protein Interfaces within Protein Single Crystals with DNA. J.Am.Chem.Soc., 143, 2021
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4NGP
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![BU of 4ngp by Molmil](/molmil-images/mine/4ngp) | Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Tykvart, J, Pachl, P. | Deposit date: | 2013-11-02 | Release date: | 2014-06-18 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery. Bioorg.Med.Chem., 22, 2014
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8BT8
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![BU of 8bt8 by Molmil](/molmil-images/mine/8bt8) | Notum Inhibitor ARUK3004048 | Descriptor: | 1,2-ETHANEDIOL, 1-indol-1-ylethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | Deposit date: | 2022-11-28 | Release date: | 2022-12-28 | Last modified: | 2023-07-19 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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5VZ0
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![BU of 5vz0 by Molmil](/molmil-images/mine/5vz0) | Crystal structure of Lactococcus lactis pyruvate carboxylase G746A mutant in complex with cyclic-di-AMP | Descriptor: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Choi, P.H, Tong, L. | Deposit date: | 2017-05-26 | Release date: | 2017-08-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and functional studies of pyruvate carboxylase regulation by cyclic di-AMP in lactic acid bacteria. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8BHT
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![BU of 8bht by Molmil](/molmil-images/mine/8bht) | ABCG2 turnover-1 state with tariquidar bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Broad substrate specificity ATP-binding cassette transporter ABCG2, CHOLESTEROL, ... | Authors: | Yu, Q, Kowal, J, Tajkhorshid, E, Locher, K.P. | Deposit date: | 2022-10-31 | Release date: | 2023-01-11 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Differential dynamics and direct interaction of bound ligands with lipids in multidrug transporter ABCG2. Proc.Natl.Acad.Sci.USA, 120, 2023
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8BDZ
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![BU of 8bdz by Molmil](/molmil-images/mine/8bdz) | Hepatitis B virus core antigen (HBc) with the insertion of four external domains of the influenza A M2 protein (HBc/4M2e) with T=4 topology | Descriptor: | Core protein,Matrix protein 2,External core antigen | Authors: | Egorov, V.V, Shvetsov, A.V, Pichkur, E.B, Shaldzhyan, A.A, Zabrodskaya, Y.A, Vinogradova, D.S, Nekrasov, P.A, Gorshkov, A.N, Garmay, Y.P, Kovaleva, A.A, Stepanova, L.A, Tsybalova, L.M, Shtam, T.A, Myasnikov, A.G, Konevega, A.L. | Deposit date: | 2022-10-20 | Release date: | 2022-12-28 | Method: | ELECTRON MICROSCOPY (3.13 Å) | Cite: | Inside and outside of virus-like particles HBc and HBc/4M2e: A comprehensive study of the structure. Biophys.Chem., 293, 2022
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5VWB
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![BU of 5vwb by Molmil](/molmil-images/mine/5vwb) | Y316F mutant of corn root ferredoxin:NADP+ reductase in alternate space group | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP reductase, MAGNESIUM ION, ... | Authors: | Kean, K.M, Carpenter, R.A, Hall, A.R, Karplus, P.A. | Deposit date: | 2017-05-21 | Release date: | 2017-08-23 | Last modified: | 2019-11-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | High-resolution studies of hydride transfer in the ferredoxin:NADP(+) reductase superfamily. FEBS J., 284, 2017
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8BER
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![BU of 8ber by Molmil](/molmil-images/mine/8ber) | Hepatitis B virus core antigen (HBc) with the insertion of four external domains of the influenza A M2 protein (HBc/4M2e) with T=3 topology | Descriptor: | Core protein,Matrix protein 2,External core antigen | Authors: | Egorov, V.V, Shvetsov, A.V, Pichkur, E.B, Shaldzhyan, A.A, Zabrodskaya, Y.A, Vinogradova, D.S, Nekrasov, P.A, Gorshkov, A.N, Garmay, Y.P, Kovaleva, A.A, Stepanova, L.A, Tsybalova, L.M, Shtam, T.A, Myasnikov, A.G, Konevega, A.L. | Deposit date: | 2022-10-21 | Release date: | 2022-12-28 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Inside and outside of virus-like particles HBc and HBc/4M2e: A comprehensive study of the structure. Biophys.Chem., 293, 2022
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6ZC9
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![BU of 6zc9 by Molmil](/molmil-images/mine/6zc9) | Structure of 14-3-3 gamma in complex with Nedd4-2 14-3-3 binding motif Ser448 | Descriptor: | 1,1,1,3,3,3-hexafluoropropan-2-ol, 14-3-3 protein gamma, E3 ubiquitin-protein ligase NEDD4-like | Authors: | Pohl, P, Kalabova, D, Obsil, T, Obsilova, V. | Deposit date: | 2020-06-10 | Release date: | 2021-07-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.89895988 Å) | Cite: | 14-3-3-protein regulates Nedd4-2 by modulating interactions between HECT and WW domains. Commun Biol, 4, 2021
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7RAA
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![BU of 7raa by Molmil](/molmil-images/mine/7raa) | Designed StabIL-2 seq15 | Descriptor: | Interleukin-2, MAGNESIUM ION | Authors: | Jude, K.M, Chu, A.E, Huang, P.-S, Garcia, K.C. | Deposit date: | 2021-06-30 | Release date: | 2022-03-16 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Interleukin-2 superkines by computational design. Proc.Natl.Acad.Sci.USA, 119, 2022
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4ZPW
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![BU of 4zpw by Molmil](/molmil-images/mine/4zpw) | Structure of unbound MERS-CoV spike receptor-binding domain (England1 strain). | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, Spike glycoprotein | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | Deposit date: | 2015-05-08 | Release date: | 2015-08-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.023 Å) | Cite: | Evaluation of candidate vaccine approaches for MERS-CoV. Nat Commun, 6, 2015
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6Z01
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![BU of 6z01 by Molmil](/molmil-images/mine/6z01) | DNA Topoisomerase | Descriptor: | CHLORIDE ION, DNA topoisomerase I | Authors: | Takahashi, T.S, Gadelle, D, Forterre, P, Mayer, C, Petrella, S. | Deposit date: | 2020-05-07 | Release date: | 2021-11-17 | Last modified: | 2023-05-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Topoisomerase I (TOP1) dynamics: conformational transition from open to closed states. Nat Commun, 13, 2022
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4EA7
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![BU of 4ea7 by Molmil](/molmil-images/mine/4ea7) | X-ray crystal structure of PerB from Caulobacter crescentus in complex with CoA and GDP-perosamine at 1.0 Angstrom resolution | Descriptor: | CHLORIDE ION, COENZYME A, GDP-perosamine, ... | Authors: | Thoden, J.B, Reinhardt, L.A, Cook, P.D, Menden, P, Cleland, W.W, Holden, H.M. | Deposit date: | 2012-03-22 | Release date: | 2012-04-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Catalytic Mechanism of Perosamine N-Acetyltransferase Revealed by High-Resolution X-ray Crystallographic Studies and Kinetic Analyses. Biochemistry, 51, 2012
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