5RED
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434865 | | Descriptor: | 3C-like proteinase, 4-[2-(phenylsulfanyl)ethyl]morpholine, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFX
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102254 | | Descriptor: | 1-[4-(4-methoxyphenyl)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 (1.55 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REW
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-1-(naphthalen-1-yl)ethyl]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 (1.55 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF5
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z3241250482 | | Descriptor: | 1,1-bis(oxidanylidene)thietan-3-ol, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFP
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1S)-1-(3-chlorophenyl)ethyl]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 (2.03 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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3JWD
 | | Structure of HIV-1 gp120 with gp41-Interactive Region: Layered Architecture and Basis of Conformational Mobility | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FAB 48D HEAVY CHAIN, FAB 48D LIGHT CHAIN, ... | | Authors: | Pancera, M, Majeed, S, Ban, Y.A, Chen, L, Huang, C.C, Kong, L, Kwon, Y.D, Stuckey, J, Zhou, T, Robinson, J.E, Schief, W.R, Sodroski, J, Wyatt, R, Kwong, P.D. | | Deposit date: | 2009-09-18 | | Release date: | 2009-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structure of HIV-1 gp120 with gp41-interactive region reveals layered envelope architecture and basis of conformational mobility.
Proc.Natl.Acad.Sci.USA, 107, 2010
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5RGQ
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1849009686 (Mpro-x1086) | | Descriptor: | 1-(4-fluoro-2-methylphenyl)methanesulfonamide, 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 (2.15 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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2CA2
 | | CRYSTALLOGRAPHIC STUDIES OF INHIBITOR BINDING SITES IN HUMAN CARBONIC ANHYDRASE II. A PENTACOORDINATED BINDING OF THE SCN-ION TO THE ZINC AT HIGH P*H | | Descriptor: | CARBONIC ANHYDRASE II, MERCURY (II) ION, THIOCYANATE ION, ... | | Authors: | Eriksson, A.E, Kylsten, P.M, Jones, T.A, Liljas, A. | | Deposit date: | 1989-02-06 | | Release date: | 1990-01-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic studies of inhibitor binding sites in human carbonic anhydrase II: a pentacoordinated binding of the SCN- ion to the zinc at high pH.
Proteins, 4, 1988
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3V07
 | | Crystal structure of R-6'-Me-3'-fluoro hexitol nucleic acid | | Descriptor: | DNA (5'-D(*GP*CP*GP*TP*AP*(F6H)P*AP*CP*GP*C)-3') | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2011-12-07 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Insights from crystal structures into the opposite effects on RNA affinity caused by the s- and R-6'-methyl backbone modifications of 3'-fluoro hexitol nucleic Acid.
Biochemistry, 51, 2012
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4FGA
 | | Design of peptide inhibitors of group II phospholipase A2: Crystal structure of the complex of phospholipsae A2 with a designed tripeptide, Ala- Tyr- Lys at 2.3 A resolution | | Descriptor: | AYK, Phospholipase A2 VRV-PL-VIIIa | | Authors: | Shukla, P.K, Sinha, M, Dey, S, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2012-06-04 | | Release date: | 2012-06-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of peptide inhibitors of group II phospholipase A2: Crystal structure of the complex of phospholipsae A2 with a designed tripeptide, Ala- Tyr- Lys at 2.3 A resolution
To be Published
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2PYF
 | | Crystal Structures of High Affinity Human T-Cell Receptors Bound to pMHC RevealNative Diagonal Binding Geometry Unbound TCR Clone 5-1 | | Descriptor: | SULFATE ION, T-Cell Receptor, Alpha Chain, ... | | Authors: | Sami, M, Rizkallah, P.J, Dunn, S, Li, Y, Moysey, R, Vuidepot, A, Baston, E, Todorov, P, Molloy, P, Gao, F, Boulter, J.M, Jakobsen, B.K. | | Deposit date: | 2007-05-16 | | Release date: | 2007-09-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of high affinity human T-cell receptors bound to peptide major
histocompatibility complex reveal native diagonal binding geometry
Protein Eng.Des.Sel., 20, 2007
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1OQK
 | | Structure of Mth11: A homologue of human RNase P protein Rpp29 | | Descriptor: | conserved protein MTH11 | | Authors: | Boomershine, W.P, McElroy, C.A, Tsai, H, Gopalan, V, Foster, M.P. | | Deposit date: | 2003-03-10 | | Release date: | 2004-01-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of Mth11/Mth Rpp29, an essential protein subunit of archaeal and eukaryotic RNase P.
Proc.Natl.Acad.Sci.Usa, 100, 2003
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5WO2
 | | Chaperone Spy bound to Casein Fragment (Casein un-modeled) | | Descriptor: | CHLORIDE ION, IMIDAZOLE, Periplasmic chaperone Spy, ... | | Authors: | Horowitz, S, Koldewey, P, Martin, R, Bardwell, J.C.A. | | Deposit date: | 2017-08-01 | | Release date: | 2017-08-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.769 Å) | | Cite: | Visualizing chaperone-assisted protein folding.
Nat. Struct. Mol. Biol., 23, 2016
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3V77
 | | Crystal structure of a putative fumarylacetoacetate isomerase/hydrolase from Oleispira antarctica | | Descriptor: | ACETATE ION, D(-)-TARTARIC ACID, Putative fumarylacetoacetate isomerase/hydrolase, ... | | Authors: | Stogios, P.J, Kagan, O, Di Leo, R, Bochkarev, A, Edwards, A.M, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2011-12-20 | | Release date: | 2012-01-18 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Genome sequence and functional genomic analysis of the oil-degrading bacterium Oleispira antarctica.
Nat Commun, 4, 2013
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4PFN
 | | Crystal structure of Plasmodium vivax SHMT with L-serine Schiff base | | Descriptor: | CHLORIDE ION, PYRIDOXAL-5'-PHOSPHATE, SERINE, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | | Deposit date: | 2014-04-30 | | Release date: | 2014-12-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control.
Acta Crystallogr.,Sect.D, 70, 2014
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5FJX
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5REH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846 | | Descriptor: | 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, 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: | 2024-03-06 | | 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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5REX
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287 | | Descriptor: | 1-{4-[(naphthalen-1-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 (2.07 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF6
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854 | | Descriptor: | 3C-like proteinase, 5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5FSP
 | | Structure of thermolysin prepared by the 'soak-and-freeze' method under 100 bar of krypton pressure | | Descriptor: | CALCIUM ION, KRYPTON, LYSINE, ... | | Authors: | Lafumat, B, Mueller-Dieckmann, C, Colloc'h, N, Prange, T, Royant, A, van der Linden, p, Carpentier, P. | | Deposit date: | 2016-01-06 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Gas-Sensitive Biological Crystals Processed in Pressurized Oxygen and Krypton Atmospheres: Deciphering Gas Channels in Proteins Using a Novel `Soak-and-Freeze' Methodology.
J.Appl.Crystallogr., 49, 2016
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5REA
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226 | | Descriptor: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RES
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281 | | Descriptor: | 1-{4-[(2-fluorophenyl)sulfonyl]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 (1.65 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF8
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858 | | Descriptor: | 3C-like proteinase, 4-amino-N-(pyridin-2-yl)benzenesulfonamide, 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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFQ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[3-(2-oxopyrrolidin-1-yl)phenyl]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 (1.76 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1UT6
 | | Structure of acetylcholinesterase (E.C. 3.1.1.7) complexed with N-9-(1',2',3',4'-Tetrahydroacridinyl)-1,8- diaminooctane at 2.4 angstroms resolution. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINESTERASE, N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE | | Authors: | Brumshtein, B, Wong, D.M, Greenblatt, H.M, Carlier, P.R, Pang, Y.-P, Silman, I, Sussman, J.L. | | Deposit date: | 2003-12-04 | | Release date: | 2005-04-21 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Complexes of Alkylene-Linked Tacrine Dimers with Torpedo Californica Acetylcholinesterase: Binding of Bis(5)-Tacrine Produces a Dramatic Rearrangement in the Active-Site Gorge.
J.Med.Chem., 49, 2006
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