8R32
| Crystal structure of the GluK2 ligand-binding domain in complex with L-glutamate and BPAM344 at 1.60 A resolution | Descriptor: | 4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, CHLORIDE ION, GLUTAMIC ACID, ... | Authors: | Bay, Y, Jeppesen, M.E, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2023-11-08 | Release date: | 2024-09-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The positive allosteric modulator BPAM344 and L-glutamate introduce an active-like structure of the ligand-binding domain of GluK2. Febs Lett., 598, 2024
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4EMV
| Crystal structure of a topoisomerase ATP inhibitor | Descriptor: | 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid, DNA topoisomerase IV, B subunit | Authors: | Boriack-Sjodin, P.A, Manchester, J, Hull, K. | Deposit date: | 2012-04-12 | Release date: | 2012-08-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV. Bioorg.Med.Chem.Lett., 22, 2012
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4IJO
| Unraveling hidden allosteric regulatory sites in structurally homologues metalloproteases | Descriptor: | CALCIUM ION, Macrophage metalloelastase, ZINC ION | Authors: | Udi, Y, Fragai, M, Grossman, M, Mitternacht, S, Arad-Yellin, R, Calderone, V, Melikian, M, Toccafondi, M, Berezovsky, I.N, Luchinat, C, Sagi, I. | Deposit date: | 2012-12-22 | Release date: | 2013-05-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Unraveling hidden regulatory sites in structurally homologous metalloproteases J.Mol.Biol., 425, 2013
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3IPY
| X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor | Descriptor: | 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine, D-MALATE, Deoxycytidine kinase | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | Deposit date: | 2009-08-18 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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3IPX
| X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor | Descriptor: | 2'-deoxy-5-fluorocytidine, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, ... | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | Deposit date: | 2009-08-18 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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6ZCI
| Crystal structure of BRD4-BD1 in complex with NVS-BET-1 | Descriptor: | (4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one, Bromodomain-containing protein 4 | Authors: | Faller, M. | Deposit date: | 2020-06-11 | Release date: | 2020-12-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.976 Å) | Cite: | BET bromodomain inhibitors regulate keratinocyte plasticity. Nat.Chem.Biol., 17, 2021
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6FU5
| Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18 | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide | Authors: | Pinkas, D.M, Bufton, J.C, Kupinska, K, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | Deposit date: | 2018-02-26 | Release date: | 2018-04-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.26 Å) | Cite: | Small molecule inhibitors reveal an indispensable scaffolding role of RIPK2 in NOD2 signaling. EMBO J., 37, 2018
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8P08
| Crystal structure of human CLK1 in complex with Leucettinib-21 | Descriptor: | (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | Authors: | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-05-09 | Release date: | 2023-05-17 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Chemical, Biochemical, Cellular, and Physiological Characterization of Leucettinib-21, a Down Syndrome and Alzheimer's Disease Drug Candidate. J.Med.Chem., 66, 2023
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7NXU
| Crystal structure of the tick-borne encephalitis virus NS3 helicase in complex with ADP-Pi | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, NS3 helicase domain, ... | Authors: | Anindita, P.D, Grinkevich, P, Franta, Z. | Deposit date: | 2021-03-19 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mechanistic insight into the RNA-stimulated ATPase activity of tick-borne encephalitis virus helicase. J.Biol.Chem., 298, 2022
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8B0Q
| Deinococcus radiodurans UvrC C-terminal half | Descriptor: | UvrABC system protein C | Authors: | Timmins, J, Stelter, M. | Deposit date: | 2022-09-08 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and functional insights into the activation of the dual incision activity of UvrC, a key player in bacterial NER. Nucleic Acids Res., 51, 2023
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6H5S
| Cryo-EM map of in vitro assembled Measles virus N into nucleocapsid-like particles (NCLPs) bound to viral genomic 5-prime RNA hexamers. | Descriptor: | Nucleocapsid, RNA (5'-R(*AP*CP*CP*AP*GP*A)-3') | Authors: | Desfosses, A, Milles, S, Ringkjobing Jensen, M, Guseva, S, Colletier, J.P, Maurin, D, Schoehn, G, Gutsche, I, Ruigrok, R, Blackledge, M. | Deposit date: | 2018-07-25 | Release date: | 2019-06-12 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Assembly and cryo-EM structures of RNA-specific measles virus nucleocapsids provide mechanistic insight into paramyxoviral replication. Proc.Natl.Acad.Sci.USA, 116, 2019
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8R1M
| Structure of TxGH116 with covalently bound N-azido-octyl aziridine | Descriptor: | (1R,2R,3R,4S)-4-[8-(azanyldiazenyl)octylamino]-3-(hydroxymethyl)cyclopentane-1,2-diol, CALCIUM ION, CHLORIDE ION, ... | Authors: | Offen, W.A, Davies, G.J. | Deposit date: | 2023-11-02 | Release date: | 2024-10-02 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Selective labelling of GBA2 in cells with fluorescent beta-d-arabinofuranosyl cyclitol aziridines. Chem Sci, 15, 2024
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8B7Z
| Bacterial chalcone isomerase H33A with taxifolin | Descriptor: | (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Palm, G.J, Hinrichs, W. | Deposit date: | 2022-10-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus . Molecules, 27, 2022
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8B7R
| Bacterial chalcone isomerase with taxifolin chalcone | Descriptor: | (Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one, CHLORIDE ION, Chalcone isomerase, ... | Authors: | Hinrichs, W, Palm, G.J. | Deposit date: | 2022-10-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus . Molecules, 27, 2022
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8B7U
| Bacterial chalcone isomerase H33A with taxifolin | Descriptor: | (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE, CHLORIDE ION, Chalcone isomerase, ... | Authors: | Hinrichs, W, Palm, G.J. | Deposit date: | 2022-10-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis for (2 R ,3 R )-Taxifolin Binding and Reaction Products to the Bacterial Chalcone Isomerase of Eubacterium ramulus . Molecules, 27, 2022
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5YJE
| Crystal structure of HIRA(644-1017) | Descriptor: | Protein HIRA, SULFATE ION | Authors: | Sato, Y, Senda, M, Senda, T. | Deposit date: | 2017-10-10 | Release date: | 2018-06-20 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Functional activity of the H3.3 histone chaperone complex HIRA requires trimerization of the HIRA subunit Nat Commun, 9, 2018
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6T14
| Native structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7 | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | Deposit date: | 2019-10-03 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade. Nat Commun, 11, 2020
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6T1C
| Structure of the C7S mutant of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 7 | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | Deposit date: | 2019-10-03 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade. Nat Commun, 11, 2020
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6T1A
| Structure of mosquitocidal Cyt1Aa protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals at pH 10 | Descriptor: | CALCIUM ION, Type-1Aa cytolytic delta-endotoxin | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | Deposit date: | 2019-10-03 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade. Nat Commun, 11, 2020
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4J6V
| Crystal Structure of Tyrosinase from Bacillus megaterium N205D mutant | Descriptor: | COPPER (II) ION, Tyrosinase | Authors: | Kanteev, M, Goldfeder, M, Adir, N, Fishman, A. | Deposit date: | 2013-02-12 | Release date: | 2013-12-25 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The mechanism of copper uptake by tyrosinase from Bacillus megaterium. J.Biol.Inorg.Chem., 18, 2013
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7QOO
| Structure of the human inner kinetochore CCAN complex | Descriptor: | Centromere protein C, Centromere protein H, Centromere protein I, ... | Authors: | Vetter, I.R, Pesenti, M, Raisch, T. | Deposit date: | 2021-12-24 | Release date: | 2022-06-08 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Structure of the human inner kinetochore CCAN complex and its significance for human centromere organization. Mol.Cell, 82, 2022
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4J6U
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6T19
| Structure of mosquitocidal Cyt1A protoxin obtained by Serial Femtosecond Crystallography on in vivo grown crystals soaked with DTT at pH 7 | Descriptor: | SODIUM ION, Type-1Aa cytolytic delta-endotoxin | Authors: | Tetreau, G, Banneville, A.S, Andreeva, E, Brewster, A.S, Hunter, M.S, Sierra, R.G, Young, I.D, Boutet, S, Coquelle, N, Cascio, D, Sawaya, M.R, Sauter, N.K, Colletier, J.P. | Deposit date: | 2019-10-03 | Release date: | 2020-10-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade. Nat Commun, 11, 2020
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4J6T
| Crystal Structure of Tyrosinase from Bacillus megaterium F197A mutant | Descriptor: | COPPER (II) ION, Tyrosinase | Authors: | Kanteev, M, Goldfeder, M, Adir, N, Fishman, A. | Deposit date: | 2013-02-12 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | The mechanism of copper uptake by tyrosinase from Bacillus megaterium. J.Biol.Inorg.Chem., 18, 2013
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7OJX
| E2 UBE2K covalently linked to donor Ub, acceptor di-Ub, and RING E3 primed for K48-linked Ub chain synthesis | Descriptor: | 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione), E3 ubiquitin-protein ligase RNF38, Polyubiquitin-B, ... | Authors: | Majorek, K.A, Nakasone, M.A, Huang, D.T. | Deposit date: | 2021-05-17 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of UBE2K-Ub/E3/polyUb reveals mechanisms of K48-linked Ub chain extension. Nat.Chem.Biol., 18, 2022
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