7KYL
 
 | | Powassan virus Envelope protein DIII in complex with neutralizing Fab POWV-80 | | Descriptor: | CHLORIDE ION, Envelope protein domain III, POWV-80 Fab heavy chain, ... | | Authors: | Errico, J.M, Nelson, C.A, Fremont, D.H, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-12-08 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Broadly neutralizing monoclonal antibodies protect against multiple tick-borne flaviviruses.
J.Exp.Med., 218, 2021
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5QCR
 | | Crystal structure of BACE complex with BMC026 | | Descriptor: | 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, Beta-secretase 1, SULFATE ION | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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7EV1
 | | Crystal structure of LI-Cadherin EC1-2 | | Descriptor: | ACETATE ION, CALCIUM ION, Cadherin-17, ... | | Authors: | Caaveiro, J.M.M, Yui, A, Tsumoto, K. | | Deposit date: | 2021-05-19 | | Release date: | 2021-06-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Mechanism of dimerization and structural features of human LI-cadherin.
J.Biol.Chem., 297, 2021
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5QCV
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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6PXO
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6Q00
 | | TDP2 UBA Domain Bound to Ubiquitin at 0.85 Angstroms Resolution, Crystal Form 1 | | Descriptor: | POTASSIUM ION, Tyrosyl-DNA phosphodiesterase 2, Ubiquitin | | Authors: | Schellenberg, M.J, Krahn, J.M, Williams, R.S. | | Deposit date: | 2019-08-01 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-24 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Ubiquitin stimulated reversal of topoisomerase 2 DNA-protein crosslinks by TDP2.
Nucleic Acids Res., 48, 2020
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6PSZ
 | | Poliovirus (Type 1 Mahoney), heat-catalysed 135S particle | | Descriptor: | VP1, VP2, VP3 | | Authors: | Hogle, J.M, Filman, D.J, Shah, P.N.M. | | Deposit date: | 2019-07-14 | | Release date: | 2020-07-15 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures reveal two distinct conformational states in a picornavirus cell entry intermediate.
Plos Pathog., 16, 2020
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7Q4W
 | | CryoEM structure of electron bifurcating Fe-Fe hydrogenase HydABC complex A. woodii in the oxidised state | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ... | | Authors: | Kumar, A, Saura, P, Poeverlein, M.C, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M. | | Deposit date: | 2021-11-02 | | Release date: | 2023-02-15 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC.
J.Am.Chem.Soc., 145, 2023
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7Q4V
 | | Electron bifurcating hydrogenase - HydABC from A. woodii | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ... | | Authors: | Katsyv, A, Kumar, A, Saura, P, Poeverlein, M.C, Freibert, S.A, Stripp, S, Jain, S, Gamiz-Hernandez, A.P, Kaila, V.R.I, Mueller, V, Schuller, J.M. | | Deposit date: | 2021-11-02 | | Release date: | 2023-02-22 | | Last modified: | 2023-03-29 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Molecular Basis of the Electron Bifurcation Mechanism in the [FeFe]-Hydrogenase Complex HydABC.
J.Am.Chem.Soc., 145, 2023
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7PRD
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7PRE
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7QLL
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7QLI
 | | Cis structure of rsKiiro at 290 K | | Descriptor: | GLYCEROL, SULFATE ION, rsKiiro | | Authors: | van Thor, J.J, Baxter, J.M. | | Deposit date: | 2021-12-20 | | Release date: | 2023-07-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.155 Å) | | Cite: | Optical control of ultrafast structural dynamics in a fluorescent protein.
Nat.Chem., 15, 2023
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7QLK
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5UQV
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5QD0
 | | Crystal structure of BACE complex withBMC006 | | Descriptor: | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5KU3
 | | BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | | Authors: | Murray, J.M, Huang, W. | | Deposit date: | 2016-07-12 | | Release date: | 2016-11-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
J. Med. Chem., 59, 2016
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6BQD
 | | TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide | | Descriptor: | 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Murray, J.M, Tang, Y. | | Deposit date: | 2017-11-27 | | Release date: | 2019-02-20 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.136 Å) | | Cite: | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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5W0Q
 | | CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | | Authors: | Murray, J.M. | | Deposit date: | 2017-05-31 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
J. Med. Chem., 60, 2017
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4YPI
 | | Structure of Ebola virus nucleoprotein N-terminal fragment bound to a peptide derived from Ebola VP35 | | Descriptor: | Nucleoprotein, Polymerase cofactor VP35 | | Authors: | Leung, D.W, Borek, D.M, Binning, J.M, Otwinowski, Z, Amarasinghe, G.K, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-03-13 | | Release date: | 2015-04-08 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (3.71 Å) | | Cite: | An Intrinsically Disordered Peptide from Ebola Virus VP35 Controls Viral RNA Synthesis by Modulating Nucleoprotein-RNA Interactions.
Cell Rep, 11, 2015
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6PT7
 | | Structure of KatE1 catalase from Acinetobacter sp. Ver3 | | Descriptor: | CHLORIDE ION, Catalase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Gonzalez, J.M, Sartorio, M.G, Cortez, N. | | Deposit date: | 2019-07-15 | | Release date: | 2020-07-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure and functional properties of the cold-adapted catalase from Acinetobacter sp. Ver3 native to the Atacama plateau in northern Argentina
Acta Crystallogr.,Sect.D, D77, 2021
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6PXP
 | | Human Casein Kinase 1 delta Site 2 mutant (K171E) | | Descriptor: | Casein kinase I isoform delta, SULFATE ION | | Authors: | Yee, L, Philpott, J.M, Tripathi, S.M, Partch, C.L. | | Deposit date: | 2019-07-26 | | Release date: | 2020-02-12 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Casein kinase 1 dynamics underlie substrate selectivity and the PER2 circadian phosphoswitch.
Elife, 9, 2020
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4YUI
 | | Multiconformer synchrotron model of CypA at 180 K | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A | | Authors: | Keedy, D.A, Kenner, L.R, Warkentin, M, Woldeyes, R.A, Thompson, M.C, Brewster, A.S, Van Benschoten, A.H, Baxter, E.L, Hopkins, J.B, Uervirojnangkoorn, M, McPhillips, S.E, Song, J, Mori, R.A, Holton, J.M, Weis, W.I, Brunger, A.T, Soltis, M, Lemke, H, Gonzalez, A, Sauter, N.K, Cohen, A.E, van den Bedem, H, Thorne, R.E, Fraser, J.S. | | Deposit date: | 2015-03-18 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.
Elife, 4, 2015
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6Q0B
 | | Poliovirus (Type 1 Mahoney), receptor-catalysed 135S particle incubated with anti-VP1 mAb at RT for 1 hr | | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | | Authors: | Hogle, J.M, Filman, D.J, Shah, P.N.M. | | Deposit date: | 2019-08-01 | | Release date: | 2020-08-05 | | Last modified: | 2022-12-21 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structures reveal two distinct conformational states in a picornavirus cell entry intermediate.
Plos Pathog., 16, 2020
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7L5M
 | | Crystal Structure of the DiB-RM-split Protein | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Lipocalin family protein, SODIUM ION, ... | | Authors: | Bozhanova, N.G, Harp, J.M, Meiler, J. | | Deposit date: | 2020-12-22 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Computational redesign of a fluorogen activating protein with Rosetta.
Plos Comput.Biol., 17, 2021
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