8PFO
 
 | | Crystal structure of WRN helicase domain in complex with HRO761 | | Descriptor: | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide | | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | | Deposit date: | 2023-06-16 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
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5M6J
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5M6K
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3ZK5
 | | PikC D50N mutant bound to the 10-DML analog with the 3-(N,N-dimethylamino)ethanoate anchoring group | | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Podust, L.M. | | Deposit date: | 2013-01-21 | | Release date: | 2014-01-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Directing Group-Controlled Regioselectivity in an Enzymatic C-H Bond Oxygenation.
J.Am.Chem.Soc., 136, 2014
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4B7S
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1IE7
 | | PHOSPHATE INHIBITED BACILLUS PASTEURII UREASE CRYSTAL STRUCTURE | | Descriptor: | NICKEL (II) ION, PHOSPHATE ION, UREASE ALPHA SUBUNIT, ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 2001-04-09 | | Release date: | 2001-04-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-based rationalization of urease inhibition by phosphate: novel insights into the enzyme mechanism.
J.Biol.Inorg.Chem., 6, 2001
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1S3T
 | | BORATE INHIBITED BACILLUS PASTEURII UREASE CRYSTAL STRUCTURE | | Descriptor: | BORIC ACID, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 2004-01-14 | | Release date: | 2004-04-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular Details of Urease Inhibition by Boric Acid: Insights into the Catalytic Mechanism.
J.Am.Chem.Soc., 126, 2004
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6WZO
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6WZQ
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4AC7
 | | The crystal structure of Sporosarcina pasteurii urease in complex with citrate | | Descriptor: | 1,2-ETHANEDIOL, CITRATE ANION, HYDROXIDE ION, ... | | Authors: | Benini, S, Kosikowska, P, Cianci, M, Gonzalez Vara, A, Berlicki, L, Ciurli, S. | | Deposit date: | 2011-12-14 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Crystal Structure of Sporosarcina Pasteurii Urease in a Complex with Citrate Provides New Hints for Inhibitor Design.
J.Biol.Inorg.Chem., 18, 2013
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6XBF
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G | | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1G | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-03-31 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6XBE
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F | | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1F | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-05 | | Release date: | 2021-03-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6XCI
 | | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D | | Descriptor: | ACETATE ION, BlaNDM-4_1_JQ348841, CADMIUM ION, ... | | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | | Deposit date: | 2020-06-08 | | Release date: | 2021-03-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1.
Proc.Natl.Acad.Sci.USA, 118, 2021
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6FIB
 | | Structure of human 4-1BB ligand | | Descriptor: | Tumor necrosis factor ligand superfamily member 9, Tumor necrosis factor ligand superfamily member 9,4-1BBL -CH/CL fusion, Tumor necrosis factor ligand superfamily member 9,Uncharacterized protein | | Authors: | Joseph, C, Claus, C, Ferrara, C, von Hirschheydt, T, Prince, C, Funk, D, Klein, C, Benz, J. | | Deposit date: | 2018-01-17 | | Release date: | 2019-03-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Tumor-targeted 4-1BB agonists for combination with T cell bispecific antibodies as off-the-shelf therapy.
Sci Transl Med, 11, 2019
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5DO6
 | | Crystal structure of Dendroaspis polylepis venom mambalgin-1 T23A mutant | | Descriptor: | 1,2-ETHANEDIOL, IODIDE ION, Mambalgin-1, ... | | Authors: | Stura, E.A, Tepshi, L, Kessler, P, Gilles, M, Servent, D. | | Deposit date: | 2015-09-10 | | Release date: | 2015-12-30 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | Mambalgin-1 Pain-relieving Peptide, Stepwise Solid-phase Synthesis, Crystal Structure, and Functional Domain for Acid-sensing Ion Channel 1a Inhibition.
J.Biol.Chem., 291, 2016
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4CEU
 | | 1.58 A resolution native Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Benini, S, Cianci, M, Ciurli, S. | | Deposit date: | 2013-11-12 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Fluoride Inhibition of Sporosarcina Pasteurii Urease: Structure and Thermodynamics.
J.Biol.Inorg.Chem., 19, 2014
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4CEX
 | | 1.59 A resolution Fluoride inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, FLUORIDE ION, NICKEL (II) ION, ... | | Authors: | Benini, S, Cianci, M, Ciurli, S. | | Deposit date: | 2013-11-12 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.589 Å) | | Cite: | Fluoride Inhibition of Sporosarcina Pasteurii Urease: Structure and Thermodynamics.
J.Biol.Inorg.Chem., 19, 2014
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3GS7
 | | Human transthyretin (TTR) complexed with (E)-3-(2-methoxybenzylideneaminooxy)propanoic acid (inhibitor 13) | | Descriptor: | 3-({[(1Z)-(2-methoxyphenyl)methylidene]amino}oxy)propanoic acid, Transthyretin | | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | | Deposit date: | 2009-03-26 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis.
Plos One, 4, 2009
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2Y7S
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4PME
 | | Human transthyretin (TTR) complexed with ferulic acid and curcumin. | | Descriptor: | (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one, 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ... | | Authors: | Stura, E.A, Ciccone, L. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.264 Å) | | Cite: | Transthyretin complexes with curcumin and bromo-estradiol: evaluation of solubilizing multicomponent mixtures.
N Biotechnol, 32, 2014
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3GS4
 | | Human transthyretin (TTR) complexed with 3-(9H-fluoren-9-ylideneaminooxy)propanoic acid (inhibitor 15) | | Descriptor: | 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid, Transthyretin | | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | | Deposit date: | 2009-03-26 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis.
Plos One, 4, 2009
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3GS0
 | | Human transthyretin (TTR) complexed with (S)-3-(9H-fluoren-9-ylideneaminooxy)-2-methylpropanoic acid (inhibitor 16) | | Descriptor: | (2S)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methylpropanoic acid, Transthyretin | | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | | Deposit date: | 2009-03-26 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis.
Plos One, 4, 2009
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3GLZ
 | | Human Transthyretin (TTR) complexed with(E)-3-(2-(trifluoromethyl)benzylideneaminooxy)propanoic acid (inhibitor 11) | | Descriptor: | 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid, Transthyretin | | Authors: | Mohamedmohaideen, N.N, Palaninathan, S.K, Orlandini, E, Sacchettini, J.C. | | Deposit date: | 2009-03-12 | | Release date: | 2009-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Novel transthyretin amyloid fibril formation inhibitors: synthesis, biological evaluation, and X-ray structural analysis
Plos One, 4, 2009
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4ESA
 | | X-ray structure of carbonmonoxy hemoglobin of Eleginops maclovinus | | Descriptor: | CARBON MONOXIDE, GLYCEROL, Hemoglobin alpha chain, ... | | Authors: | Merlino, A, Vitagliano, L, Mazzarella, L, Vergara, A. | | Deposit date: | 2012-04-23 | | Release date: | 2012-11-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | ATP regulation of the ligand-binding properties in temperate and cold-adapted haemoglobins. X-ray structure and ligand-binding kinetics in the sub-Antarctic fish Eleginops maclovinus.
Mol Biosyst, 8, 2012
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6I9R
 | | Large subunit of the human mitochondrial ribosome in complex with Virginiamycin M and Quinupristin | | Descriptor: | 16S rRNA, 39S ribosomal protein L10, mitochondrial, ... | | Authors: | Modelska, A, Aibara, S, Amunts, A. | | Deposit date: | 2018-11-25 | | Release date: | 2020-07-08 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Inhibition of mitochondrial translation suppresses glioblastoma stem cell growth.
Cell Rep, 35, 2021
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