5RFN
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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2YD4
 | | Crystal structure of the N-terminal Ig1-2 module of Chicken Receptor Protein Tyrosine Phosphatase Sigma | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, PROTEIN-TYROSINE PHOSPHATASE CRYPALPHA1 ISOFORM, ... | | Authors: | Coles, C.H, Shen, Y, Tenney, A.P, Siebold, C, Sutton, G.C, Lu, W, Gallagher, J.T, Jones, E.Y, Flanagan, J.G, Aricescu, A.R. | | Deposit date: | 2011-03-17 | | Release date: | 2011-04-13 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Proteoglycan-Specific Molecular Switch for Rptp Sigma Clustering and Neuronal Extension.
Science, 332, 2011
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5RG1
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-18 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RE7
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(4-sulfamoylphenyl)methyl]acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1G1U
 | | THE 2.5 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE RXRALPHA LIGAND BINDING DOMAIN IN TETRAMER IN THE ABSENCE OF LIGAND | | Descriptor: | RETINOIC ACID RECEPTOR RXR-ALPHA | | Authors: | Gampe Jr, R.T, Montana, V.G, Lambert, M.H, Wisely, G.B, Milburn, M.V, Xu, H.E. | | Deposit date: | 2000-10-13 | | Release date: | 2001-04-25 | | Last modified: | 2017-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for autorepression of retinoid X receptor by tetramer formation and the AF-2 helix.
Genes Dev., 14, 2000
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5RGH
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395) | | Descriptor: | 3C-like proteinase, 5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REO
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF4
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, pyridin-2-ol | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGK
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426) | | Descriptor: | 2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1G5Y
 | | THE 2.0 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE RXRALPHA LIGAND BINDING DOMAIN TETRAMER IN THE PRESENCE OF A NON-ACTIVATING RETINOIC ACID ISOMER. | | Descriptor: | RETINOIC ACID, RETINOIC ACID RECEPTOR RXR-ALPHA | | Authors: | Gampe Jr, R.T, Montana, V.G, Lambert, M.H, Wisely, G.B, Milburn, M.V, Xu, H.E. | | Deposit date: | 2000-11-02 | | Release date: | 2001-05-02 | | Last modified: | 2018-04-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for autorepression of retinoid X receptor by tetramer formation and the AF-2 helix.
Genes Dev., 14, 2000
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5RFH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277 | | Descriptor: | 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFY
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974 | | Descriptor: | 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1G3E
 | | BOVINE BETA-TRYPSIN BOUND TO PARA-AMIDINO SCHIFF-BASE COPPER (II) CHELATE | | Descriptor: | 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Toyota, E, Ng, K.K.S, Sekizaki, H, Itoh, K, Tanizawa, K, James, M.N.G. | | Deposit date: | 2000-10-23 | | Release date: | 2001-01-17 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray crystallographic analyses of complexes between bovine beta-trypsin and Schiff base copper(II) or iron(III) chelates.
J.Mol.Biol., 305, 2001
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6MEK
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1G4T
 | | THIAMIN PHOSPHATE SYNTHASE | | Descriptor: | 3-(4-AMINO-2-TRIFLUOROMETHYL-PYRIMIDIN-5-YLMETHYL)-4-METHYL-5-(2-PHOSPHONATOOXY-ETHYL)-THIAZOL-3-IUM, MAGNESIUM ION, PYROPHOSPHATE 2-, ... | | Authors: | Peapus, D.H, Chiu, H.-J, Campobasso, N, Reddick, J.J, Begley, T.P, Ealick, S.E. | | Deposit date: | 2000-10-28 | | Release date: | 2001-09-26 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
Biochemistry, 40, 2001
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3UJ2
 | | CRYSTAL STRUCTURE OF AN ENOLASE FROM ANAEROSTIPES CACCAE (EFI TARGET EFI-502054) WITH BOUND MG AND SULFATE | | Descriptor: | Enolase 1, MAGNESIUM ION, SULFATE ION | | Authors: | Vetting, M.W, Toro, R, Bhosle, R, Hillerich, B, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-11-07 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | CRYSTAL STRUCTURE OF AN ENOLASE FROM ANAEROSTIPES CACCAE (EFI TARGET EFI-502054) WITH BOUND MG AND SULFATE
to be published
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2P5P
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6MAQ
 | | F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside 2'-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-nitro-[1,1'-biphenyl]-3-carboxylic acid | | Descriptor: | 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid, Fimbrial adhesin FmlD, GLYCEROL | | Authors: | Klein, R.D, Hultgren, S.J. | | Deposit date: | 2018-08-28 | | Release date: | 2019-09-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.
J.Med.Chem., 62, 2019
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6M8W
 | | PSEUDOMONAS SERINE-CARBOXYL PROTEINASE (SEDOLISIN) COMPLEXED WITH THE INHIBITOR AIAF | | Descriptor: | AIAF PEPTIDE INHIBITOR, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Wlodawer, A, Li, M, Gustchina, A, Dauter, Z, Uchida, K, Oyama, H, Goldfarb, N.E, Dunn, B.M, Oda, K. | | Deposit date: | 2018-08-22 | | Release date: | 2018-10-24 | | Last modified: | 2019-12-04 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Inhibitor complexes of the Pseudomonas serine-carboxyl proteinase
Biochemistry, 40, 2001
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1GHX
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-HYDROXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, ACETYL HIRUDIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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1GI7
 | | A NOVEL SERINE PROTEASE INHIBITION MOTIF INVOLVING A MULTI-CENTERED SHORT HYDROGEN BONDING NETWORK AT THE ACTIVE SITE | | Descriptor: | 2-(2-OXO-1,2-DIHYDRO-PYRIDIN-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Elrod, K, Luong, C, Rice, M, Mackman, R.L, Sprengeler, P.A, Spencer, J, Hatayte, J, Janc, J, Link, J, Litvak, J, Rai, R, Rice, K, Sideris, S, Verner, E, Young, W. | | Deposit date: | 2001-01-22 | | Release date: | 2002-01-22 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | A novel serine protease inhibition motif involving a multi-centered short hydrogen bonding network at the active site.
J.Mol.Biol., 307, 2001
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2P7D
 | | A Minimal, 'Hinged' Hairpin Ribozyme Construct Solved with Mimics of the Product Strands at 2.25 Angstroms Resolution | | Descriptor: | 3' substrate strand, octameric fragment, 5' substrate strand, ... | | Authors: | Torelli, A.T, Krucinska, J, Wedekind, J.E. | | Deposit date: | 2007-03-20 | | Release date: | 2007-05-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A comparison of vanadate to a 2'-5' linkage at the active site of a small ribozyme suggests a role for water in transition-state stabilization
Rna, 13, 2007
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3W7F
 | | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from staphylococcus aureus complexed with farnesyl thiopyrophosphate | | Descriptor: | Dehydrosqualene synthase, MAGNESIUM ION, S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE | | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H, Oldfield, E. | | Deposit date: | 2013-02-28 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A cholesterol biosynthesis inhibitor blocks Staphylococcus aureus virulence.
Science, 319, 2008
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4OIN
 | | Crystal structure of Thermus thermophilus transcription initiation complex soaked with GE23077 | | Descriptor: | (2Z)-2-methylbut-2-enoic acid, 5'-D(*CP*CP*T*GP*CP*AP*TP*CP*CP*GP*TP*GP*AP*GP*TP*CP*GP*AP*G)-3', 5'-D(*TP*AP*TP*AP*AP*TP*GP*GP*GP*AP*GP*CP*TP*GP*TP*CP*AP*CP*GP*GP*AP*TP*GP*CP*AP*GP*G)-3', ... | | Authors: | Zhang, Y, Ebright, R.H, Arnold, E. | | Deposit date: | 2014-01-20 | | Release date: | 2014-05-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | GE23077 binds to the RNA polymerase 'i' and 'i+1' sites and prevents the binding of initiating nucleotides.
Elife, 3, 2014
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4D1E
 | | THE CRYSTAL STRUCTURE OF HUMAN MUSCLE ALPHA-ACTININ-2 | | Descriptor: | ALPHA-ACTININ-2 | | Authors: | Pinotsis, N, Salmazo, A, Sjoeblom, B, Gkougkoulia, E, Djinovic-Carugo, K. | | Deposit date: | 2014-05-01 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | The Structure and Regulation of Human Muscle Alpha-Actinin
Cell(Cambridge,Mass.), 159, 2014
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