5A68
 
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5A64
 | | Crystal structure of mouse thiamine triphosphatase in complex with thiamine triphosphate. | | Descriptor: | 1,2-ETHANEDIOL, THIAMINE TRIPHOSPHATASE, TRIETHYLENE GLYCOL, ... | | Authors: | Martinez, J, Truffault, V, Hothorn, M. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
J.Biol.Chem., 290, 2015
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5A60
 | | Crystal structure of full-length E. coli ygiF in complex with tripolyphosphate and two magnesium ions | | Descriptor: | 1,2-ETHANEDIOL, INORGANIC TRIPHOSPHATASE, MAGNESIUM ION, ... | | Authors: | Martinez, J, Truffault, V, Hothorn, M. | | Deposit date: | 2015-06-23 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
J.Biol.Chem., 290, 2015
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4LSX
 | | Plant steroid receptor ectodomain bound to brassinolide and SERK1 co-receptor ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Brassinolide, ... | | Authors: | Santiago, J, Henzler, C, Hothorn, M. | | Deposit date: | 2013-07-23 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.302 Å) | | Cite: | Molecular mechanism for plant steroid receptor activation by somatic embryogenesis co-receptor kinases.
Science, 341, 2013
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5A66
 | | Crystal structure of AtTTM3 in complex with tripolyphosphate and manganese ion (form A) | | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, TRIPHOSPHATE, ... | | Authors: | Martinez, J, Truffault, V, Hothorn, M. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
J.Biol.Chem., 290, 2015
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4LSC
 | | Isolated SERK1 co-receptor ectodomain at high resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Somatic embryogenesis receptor kinase 1, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Santiago, J, Henzler, C, Hothorn, M. | | Deposit date: | 2013-07-22 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.529 Å) | | Cite: | Molecular mechanism for plant steroid receptor activation by somatic embryogenesis co-receptor kinases.
Science, 341, 2013
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3GYM
 | | Structure of Prostasin in Complex with Aprotinin | | Descriptor: | Pancreatic trypsin inhibitor, Prostasin | | Authors: | Spraggon, G, Hornsby, M, Shipway, A, Harris, J.L, Lesley, S.A. | | Deposit date: | 2009-04-03 | | Release date: | 2009-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
Protein Sci., 18, 2009
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5A61
 | | Crystal structure of full-length E. coli ygiF in complex with tripolyphosphate and two manganese ions. | | Descriptor: | 1,2-ETHANEDIOL, INORGANIC TRIPHOSPHATASE, MANGANESE (II) ION, ... | | Authors: | Martinez, J, Truffault, V, Hothorn, M. | | Deposit date: | 2015-06-23 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
J.Biol.Chem., 290, 2015
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5A5Y
 | | Crystal structure of AtTTM3 in complex with tripolyphosphate and magnesium ion (form A) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, TRIPHOSPHATE, ... | | Authors: | Martinez, J, Truffault, V, Hothorn, M. | | Deposit date: | 2015-06-23 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes.
J.Biol.Chem., 290, 2015
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2XNR
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2XNQ
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1ZR3
 | | Crystal structure of the macro-domain of human core histone variant macroH2A1.1 (form B) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, histone macroH2A1.1 | | Authors: | Kustatscher, G, Hothorn, M, Pugieux, C, Scheffzek, K, Ladurner, A.G. | | Deposit date: | 2005-05-19 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Splicing regulates NAD metabolite binding to histone macroH2A.
Nat.Struct.Mol.Biol., 12, 2005
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1ZR5
 | | Crystal structure of the macro-domain of human core histone variant macroH2A1.2 | | Descriptor: | H2AFY protein | | Authors: | Kustatscher, G, Hothorn, M, Pugieux, C, Scheffzek, K, Ladurner, A.G. | | Deposit date: | 2005-05-19 | | Release date: | 2005-06-21 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Splicing regulates NAD metabolite binding to histone macroH2A.
Nat.Struct.Mol.Biol., 12, 2005
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2FXK
 | | Crystal structure of the macro-domain of human core histone variant macroH2A1.1 (form A) | | Descriptor: | H2A histone family, member Y isoform 1 | | Authors: | Kustatscher, G, Hothorn, M, Pugieux, C, Scheffzek, K, Ladurner, A.G. | | Deposit date: | 2006-02-06 | | Release date: | 2006-02-14 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Splicing regulates NAD metabolite binding to histone macroH2A.
Nat.Struct.Mol.Biol., 12, 2005
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2H7J
 | | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor. | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE | | Authors: | Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A. | | Deposit date: | 2006-06-02 | | Release date: | 2006-10-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
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2HH5
 | | Crystal Structure of Cathepsin S in complex with a Zinc mediated non-covalent arylaminoethyl amide | | Descriptor: | CHLORIDE ION, Cathepsin S, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE, ... | | Authors: | Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S. | | Deposit date: | 2006-06-27 | | Release date: | 2006-08-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers.
Bioorg.Med.Chem.Lett., 16, 2006
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2HHN
 | | Cathepsin S in complex with non covalent arylaminoethyl amide. | | Descriptor: | Cathepsin S, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE, SULFATE ION | | Authors: | Spraggon, G, Hornsby, M, Lesley, S.A, Tully, D.C, Harris, J.L, Karenewsky, D.S, Kulathila, R, Clark, K. | | Deposit date: | 2006-06-28 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers
Bioorg.Med.Chem.Lett., 16, 2006
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2HXZ
 | | Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor (Hexagonal spacegroup) | | Descriptor: | Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE, SULFATE ION | | Authors: | Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A. | | Deposit date: | 2006-08-04 | | Release date: | 2006-10-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method.
J.Med.Chem., 49, 2006
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6YI7
 | | Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor | | Descriptor: | 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Jilkova, A, Rezacova, P, Pachl, P, Fanfrlik, J, Rubesova, P, Guetschow, M, Mares, M. | | Deposit date: | 2020-04-01 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity.
Acs Infect Dis., 7, 2021
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5V8O
 | | Discovery of a high affinity inhibitor of cGAS | | Descriptor: | 5-phenyltetrazolo[1,5-a]pyrimidin-7-ol, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Hall, J. | | Deposit date: | 2017-03-22 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
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7NUU
 | | Crystal structure of human AMDHD2 in complex with Zn | | Descriptor: | GLYCEROL, N-acetylglucosamine-6-phosphate deacetylase, ZINC ION | | Authors: | Ruegenberg, S, Kroef, V, Baumann, U, Denzel, M.S. | | Deposit date: | 2021-03-14 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.836 Å) | | Cite: | GFPT2/GFAT2 and AMDHD2 act in tandem to control the hexosamine pathway.
Elife, 11, 2022
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7NUT
 | | Crystal structure of human AMDHD2 in complex with Zn and GlcN6P | | Descriptor: | 2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, N-acetylglucosamine-6-phosphate deacetylase, ZINC ION | | Authors: | Ruegenberg, S, Kroef, V, Baumann, U, Denzel, M.S. | | Deposit date: | 2021-03-14 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | GFPT2/GFAT2 and AMDHD2 act in tandem to control the hexosamine pathway.
Elife, 11, 2022
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8R6T
 | | NMR solution structure of thyropin IrThy-Cd from the hard tick Ixodes ricinus | | Descriptor: | Putative two thyropin protein (Fragment) | | Authors: | Srb, P, Veverka, V, Matouskova, Z, Orsaghova, K, Mares, M. | | Deposit date: | 2023-11-23 | | Release date: | 2024-02-28 | | Last modified: | 2024-03-06 | | Method: | SOLUTION NMR | | Cite: | An Unusual Two-Domain Thyropin from Tick Saliva: NMR Solution Structure and Highly Selective Inhibition of Cysteine Cathepsins Modulated by Glycosaminoglycans.
Int J Mol Sci, 25, 2024
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7QBN
 | | Structure of cathepsin K in complex with the azadipeptide nitrile inhibitor Gu1303 | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Benysek, J, Busa, M, Mares, M. | | Deposit date: | 2021-11-19 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes.
J Enzyme Inhib Med Chem, 37, 2022
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6NAO
 | | Discovery of a high affinity inhibitor of cGAS | | Descriptor: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, CYCLIC GMP-AMP SYNTHASE, ZINC ION | | Authors: | Hall, J. | | Deposit date: | 2018-12-06 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.23 Å) | | Cite: | Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.
PLoS ONE, 12, 2017
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