7P2U
 
 | | Crystal structure of Schistosoma mansoni HDAC8 in complex with a 3-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site | | Descriptor: | 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, CHLORIDE ION, Histone deacetylase 8, ... | | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
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6QDT
 | | Crystal structure of 14-3-3sigma in complex with a RapGef2 pT740 phosphopeptide | | Descriptor: | 14-3-3 protein sigma, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Andrei, S.A, Kaplan, A, Fournier, A.E, Ottman, C. | | Deposit date: | 2019-01-02 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.702 Å) | | Cite: | Polypharmacological Perturbation of the 14-3-3 Adaptor Protein Interactome Stimulates Neurite Outgrowth.
Cell Chem Biol, 27, 2020
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6TLD
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor 2 | | Descriptor: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | | Authors: | Shaik, T.B, Romier, C. | | Deposit date: | 2019-12-02 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based smHDAC8 Inhibitors.
Chemmedchem, 15, 2020
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7P2S
 | | Crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, chlorine derivative | | Descriptor: | 5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, Histone deacetylase 8, POTASSIUM ION, ... | | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | | Deposit date: | 2021-07-06 | | Release date: | 2022-07-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors.
J.Biol.Chem., 298, 2022
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6QDS
 | | Crystal structure of 14-3-3sigma in complex with a PAK6 pT99 phosphopeptide stabilized by semi-synthetic fusicoccane FC-NCPC | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, FC-NCPC, ... | | Authors: | Andrei, S.A, Kaplan, A, Fournier, A.E, Ottman, C. | | Deposit date: | 2019-01-02 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Polypharmacological Perturbation of the 14-3-3 Adaptor Protein Interactome Stimulates Neurite Outgrowth.
Cell Chem Biol, 27, 2020
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6QDU
 | | Crystal structure of 14-3-3sigma in complex with a RapGef2 pT740 phosphopeptide inhibited by semi-synthetic fusicoccane FC-NCPC | | Descriptor: | 14-3-3 protein sigma, CHLORIDE ION, FC-NCPC, ... | | Authors: | Andrei, S.A, Kaplan, A, Fournier, A.E, Ottman, C. | | Deposit date: | 2019-01-02 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Polypharmacological Perturbation of the 14-3-3 Adaptor Protein Interactome Stimulates Neurite Outgrowth.
Cell Chem Biol, 27, 2020
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6QIU
 | | Crystal structure of 14-3-3 sigma in complex with Ataxin-1 Ser776 phosphopeptide | | Descriptor: | 14-3-3 protein sigma, Ataxin-1 phosphopeptide, CHLORIDE ION, ... | | Authors: | Leysen, S, Milroy, L.G, Davis, J.M, Brunsveld, L, Ottmann, C. | | Deposit date: | 2019-01-21 | | Release date: | 2020-05-13 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Structural insights into the cytoplasmic chaperone effect of 14-3-3 proteins on Ataxin-1
To Be Published
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6SXA
 | | XPF-ERCC1 Cryo-EM Structure, Apo-form | | Descriptor: | DNA excision repair protein ERCC-1, DNA repair endonuclease XPF | | Authors: | Jones, M.L, Briggs, D.C, McDonald, N.Q. | | Deposit date: | 2019-09-25 | | Release date: | 2020-03-11 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Cryo-EM structures of the XPF-ERCC1 endonuclease reveal how DNA-junction engagement disrupts an auto-inhibited conformation.
Nat Commun, 11, 2020
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6SIV
 | | Structure of HPV16 E6 oncoprotein in complex with mutant IRF3 LxxLL motif | | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Interferon regulatory factor 3, Protein E6, ZINC ION, ... | | Authors: | Suarez, I.P, Cousido-Siah, A, Bonhoure, A, Mitschler, A, Podjarny, A, Trave, G. | | Deposit date: | 2019-08-12 | | Release date: | 2019-08-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.752 Å) | | Cite: | Deciphering the molecular and structural interaction between IRF3 and HPV16 E6
To be published
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6SKO
 | | Cryo-EM Structure of the Fork Protection Complex Bound to CMG at a Replication Fork - conformation 2 MCM CTD:ssDNA | | Descriptor: | DNA replication licensing factor MCM2, DNA replication licensing factor MCM3, DNA replication licensing factor MCM4, ... | | Authors: | Yeeles, J, Baretic, D, Jenkyn-Bedford, M. | | Deposit date: | 2019-08-16 | | Release date: | 2020-05-06 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM Structure of the Fork Protection Complex Bound to CMG at a Replication Fork.
Mol.Cell, 78, 2020
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6SMA
 | | Crystal structure of Human Neutrophil Elastase (HNE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC249 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid, ... | | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | | Deposit date: | 2019-08-21 | | Release date: | 2020-04-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling.
Acs Chem.Biol., 15, 2020
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6SQH
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2B01
 | | Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate | | Descriptor: | CALCIUM ION, CHLORIDE ION, Phospholipase A2, ... | | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | | Deposit date: | 2005-09-12 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2.
J.Mol.Biol., 369, 2007
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2AZZ
 | | Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurocholate | | Descriptor: | CALCIUM ION, CHLORIDE ION, Phospholipase A2, ... | | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | | Deposit date: | 2005-09-12 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2.
J.Mol.Biol., 369, 2007
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2B03
 | | Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate | | Descriptor: | CALCIUM ION, Phospholipase A2, major isoenzyme, ... | | Authors: | Pan, Y.H, Bahnson, B.J, Jain, M.K. | | Deposit date: | 2005-09-12 | | Release date: | 2006-11-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for bile salt inhibition of pancreatic phospholipase A2.
J.Mol.Biol., 369, 2007
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6QMQ
 | | NF-YB/C Heterodimer in Complex with NF-YA-derived Peptide Stabilized with C8-Hydrocarbon Linker | | Descriptor: | Nuclear transcription factor Y subunit alpha, Nuclear transcription factor Y subunit beta, Nuclear transcription factor Y subunit gamma, ... | | Authors: | Kiehstaller, S, Jeganathan, S, Pearce, N.M, Wendt, M, Grossmann, T.N, Hennig, S. | | Deposit date: | 2019-02-08 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Constrained Peptides with Fine-Tuned Flexibility Inhibit NF-Y Transcription Factor Assembly.
Angew.Chem.Int.Ed.Engl., 58, 2019
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6SG4
 | | Structure of CDK2/cyclin A M246Q, S247EN | | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2 | | Authors: | Salamina, M, Basle, A, Massa, B, Noble, M.E.M, Endicott, J.A. | | Deposit date: | 2019-08-02 | | Release date: | 2021-01-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discriminative SKP2 Interactions with CDK-Cyclin Complexes Support a Cyclin A-Specific Role in p27KIP1 Degradation.
J.Mol.Biol., 433, 2021
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6RJQ
 | | Fragment AZ-006 binding at the TAZpS89/14-3-3 sigma interface | | Descriptor: | 14-3-3 protein sigma, 4-[[(2~{S})-1-azanylpropan-2-yl]amino]-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide, TAZpS89 | | Authors: | Genet, S, Wolter, M, Guillory, X, Somsen, B, Leysen, S, Castaldi, P, Ottmann, C, Patel, J. | | Deposit date: | 2019-04-29 | | Release date: | 2020-06-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.885 Å) | | Cite: | Fragment-based Differential Targeting of PPI Stabilizer Interfaces.
J.Med.Chem., 63, 2020
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6RST
 | | TBK1 in complex with inhibitor compound 24 | | Descriptor: | 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one, Serine/threonine-protein kinase TBK1 | | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | | Deposit date: | 2019-05-22 | | Release date: | 2020-01-01 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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6QMP
 | | NF-YB/C Heterodimer in Complex with NF-YA Peptide | | Descriptor: | Nuclear transcription factor Y subunit alpha, Nuclear transcription factor Y subunit beta, Nuclear transcription factor Y subunit gamma | | Authors: | Kiehstaller, S, Jeganathan, S, Pearce, N.M, Wendt, M, Grossmann, T.N, Hennig, S. | | Deposit date: | 2019-02-08 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Constrained Peptides with Fine-Tuned Flexibility Inhibit NF-Y Transcription Factor Assembly.
Angew.Chem.Int.Ed.Engl., 58, 2019
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7C6S
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6QZR
 | | 14-3-3 sigma in complex with FOXO1 pT24 peptide | | Descriptor: | 14-3-3 protein sigma, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Forkhead box protein O1, ... | | Authors: | Ottmann, C, Wolter, M, Lau, R.A. | | Deposit date: | 2019-03-12 | | Release date: | 2019-07-31 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | AMPK and AKT protein kinases hierarchically phosphorylate the N-terminus of the FOXO1 transcription factor, modulating interactions with 14-3-3 proteins.
J.Biol.Chem., 294, 2019
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6RSU
 | | TBK1 in complex with Inhibitor compound 35 | | Descriptor: | 3,3,3-tris(fluoranyl)-1-[4-[(1~{R})-1-[2-[[(2~{S})-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one, Serine/threonine-protein kinase TBK1 | | Authors: | Panne, D, Hillig, R.C, Rengachari, S. | | Deposit date: | 2019-05-22 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of BAY-985, a Highly Selective TBK1/IKK epsilon Inhibitor.
J.Med.Chem., 63, 2020
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5DC7
 | | Crystal structure of D176A-Y306F HDAC8 in complex with a tetrapeptide substrate | | Descriptor: | Fluor-de-Lys tetrapeptide assay substrate, GLYCEROL, Histone deacetylase 8, ... | | Authors: | Decroos, C, Lee, M.S, Christianson, D.W. | | Deposit date: | 2015-08-23 | | Release date: | 2016-02-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | General Base-General Acid Catalysis in Human Histone Deacetylase 8.
Biochemistry, 55, 2016
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6QMS
 | | NF-YB/C Heterodimer in Complex with NF-YA-derived Peptide Stabilized with C11-Hydrocarbon Linker | | Descriptor: | Nuclear transcription factor Y subunit alpha, Nuclear transcription factor Y subunit beta, Nuclear transcription factor Y subunit gamma | | Authors: | Kiehstaller, S, Jeganathan, S, Pearce, N.M, Wendt, M, Grossmann, T.N, Hennig, S. | | Deposit date: | 2019-02-08 | | Release date: | 2019-10-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Constrained Peptides with Fine-Tuned Flexibility Inhibit NF-Y Transcription Factor Assembly.
Angew.Chem.Int.Ed.Engl., 58, 2019
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