2K9Y
 
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3G4R
 | | Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to HEME and dichloroethane bound to the XE4 cavity | | Descriptor: | 1,2-DICHLOROETHANE, CARBON MONOXIDE, Globin-1, ... | | Authors: | Knapp, J.E, Pahl, R, Cohen, J, Nichols, J.C, Schulten, K, Gibson, Q.H, Srajer, V, Royer Jr, W.E. | | Deposit date: | 2009-02-04 | | Release date: | 2009-12-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ligand migration and cavities within Scapharca Dimeric HbI: studies by time-resolved crystallo-graphy, Xe binding, and computational analysis.
Structure, 17, 2009
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5REC
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559 | | Descriptor: | 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol, 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 (1.73 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RER
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615 | | Descriptor: | 1-[(2R)-2-(4-fluorophenyl)morpholin-4-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 (1.88 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFB
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine | | 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 (1.48 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFK
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-acetylpiperidin-4-yl)benzamide | | 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 (1.75 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFR
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169 | | Descriptor: | 1-{4-[(5-bromothiophen-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 (1.71 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RG2
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide | | 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: | 2021-02-24 | | 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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5RGI
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z369936976 (Mpro-x0397) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea | | 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 (1.57 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGJ
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425) | | Descriptor: | (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, 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 (1.34 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGM
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102142 (Mpro-x0708) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide | | 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: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RGP
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771) | | Descriptor: | 1-{4-[(2,4-dimethylphenyl)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: | 2020-04-07 | | Release date: | 2020-04-15 | | 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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2XES
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2CUA
 | | THE CUA DOMAIN OF CYTOCHROME BA3 FROM THERMUS THERMOPHILUS | | Descriptor: | DINUCLEAR COPPER ION, PROTEIN (CUA), ZINC ION | | Authors: | Williams, P.A, Blackburn, N.J, Sanders, D, Bellamy, H, Stura, E.A, Fee, J.A, Mcree, D.E. | | Deposit date: | 1999-02-18 | | Release date: | 1999-05-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The CuA domain of Thermus thermophilus ba3-type cytochrome c oxidase at 1.6 A resolution.
Nat.Struct.Biol., 6, 1999
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1ULJ
 | | Biphenyl dioxygenase (BphA1A2) in complex with the substrate | | Descriptor: | BIPHENYL, FE (II) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Furusawa, Y, Nagarajan, V, Masai, E, Tanokura, M, Fukuda, M, Senda, T. | | Deposit date: | 2003-09-12 | | Release date: | 2004-09-28 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of the Terminal Oxygenase Component of Biphenyl Dioxygenase Derived from Rhodococcus sp. Strain RHA1
J.Mol.Biol., 342, 2004
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4B0S
 | | Structure of the Deamidase-Depupylase Dop of the Prokaryotic Ubiquitin-like Modification Pathway in Complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DEAMIDASE-DEPUPYLASE DOP, MAGNESIUM ION | | Authors: | Ozcelik, D, Barandun, J, Schmitz, N, Sutter, M, Guth, E, Damberger, F.F, Allain, F.H.-T, Ban, N, Weber-Ban, E. | | Deposit date: | 2012-07-04 | | Release date: | 2012-09-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structures of Pup Ligase Pafa and Depupylase Dop from the Prokaryotic Ubiquitin-Like Modification Pathway.
Nat.Commun., 3, 2012
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4F21
 | | Crystal structure of carboxylesterase/phospholipase family protein from Francisella tularensis | | Descriptor: | Carboxylesterase/phospholipase family protein, N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form | | Authors: | Filippova, E.V, Minasov, G, Kuhn, M, Wawrzak, Z, Shuvalova, L, Dubrovska, I, Winsor, J.R, Kiryukhina, O, Becker, D.P, Armoush, N, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2012-05-07 | | Release date: | 2012-08-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Large scale structural rearrangement of a serine hydrolase from Francisella tularensis facilitates catalysis.
J.Biol.Chem., 288, 2013
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4B7N
 | | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE, ... | | Authors: | van der Vries, E, Vachieri, S.G, Xiong, X, Liu, J, Collins, P.J, Walker, P.A, Haire, L.F, Hay, A.J, Schutten, M, Osterhaus, A.D.M.E, Martin, S.R, Boucher, C.A.B, Skehel, J.J, Gamblin, S.J. | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis
Plos Pathog., 8, 2012
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1LE4
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4U0P
 | | The Crystal Structure of Lipoyl Synthase in Complex with S-Adenosyl Homocysteine | | Descriptor: | IRON/SULFUR CLUSTER, Lipoyl synthase 2, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Harmer, J.E, Hiscox, M.J, Sandy, J, Dinis, P.C, Roach, P.L. | | Deposit date: | 2014-07-13 | | Release date: | 2014-08-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.623 Å) | | Cite: | Structures of lipoyl synthase reveal a compact active site for controlling sequential sulfur insertion reactions.
Biochem.J., 464, 2014
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5UVK
 | | Serial Millisecond Crystallography of Membrane and Soluble Protein Micro-crystals using Synchrotron Radiation | | Descriptor: | C-phycocyanin alpha chain, C-phycocyanin beta chain, PHYCOCYANOBILIN | | Authors: | Martin-Garcia, J.M, Conrad, C.E, Nelson, G, Stander, N, Zatsepin, N.A, Zook, J, Zhu, L, Geiger, J, Chun, E, Kissick, D, Hilgart, M.C, Ogata, C, Ishchenko, A, Nagaratnam, N, Roy-Chowdhury, S, Coe, J, Subramanian, G, Schaffer, A, James, D, Ketawala, G, Venugopalan, N, Xu, S, Corcoran, S, Ferguson, D, Weierstall, U, Spence, J.C.H, Cherezov, V, Fromme, P, Fischetti, R.F, Liu, W. | | Deposit date: | 2017-02-20 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Serial millisecond crystallography of membrane and soluble protein microcrystals using synchrotron radiation.
Iucrj, 4, 2017
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4AVV
 | | Structure of CPHPC bound to Serum Amyloid P Component | | Descriptor: | (2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kolstoe, S.E, Jenvey, M.C, Wood, S.P. | | Deposit date: | 2012-05-29 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Interaction of Serum Amyloid P Component with Hexanoyl Bis(D-Proline) (Cphpc)
Acta Crystallogr.,Sect.D, 70, 2014
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4JCQ
 | | ClpP1 from Listeria monocytogenes | | Descriptor: | ATP-dependent Clp protease proteolytic subunit | | Authors: | Zeiler, E, List, A, Alte, F, Gersch, M, Wachtel, R, Groll, M, Sieber, S. | | Deposit date: | 2013-02-22 | | Release date: | 2013-06-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and functional insights into caseinolytic proteases reveal an unprecedented regulation principle of their catalytic triad.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4B7Q
 | | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE, ... | | Authors: | Liu, J, van der Vries, E, Vachieri, S.G, Xiong, X, Collins, P.J, Walker, P.A, Haire, L.F, Hay, A.J, Schutten, M, Osterhaus, A.D.M.E, Martin, S.R, Boucher, C.A.B, Skehel, J.J, Gamblin, S.J. | | Deposit date: | 2012-08-21 | | Release date: | 2012-10-03 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.728 Å) | | Cite: | H1N1 2009 Pandemic Influenza Virus: Resistance of the I223R Neuraminidase Mutant Explained by Kinetic and Structural Analysis
Plos Pathog., 8, 2012
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1L8I
 | | Dna Protection and Binding by E. Coli DPS Protein | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA PROTECTION DURING STARVATION PROTEIN, POTASSIUM ION | | Authors: | Luo, J, Liu, D, White, M.A, Fox, R.O. | | Deposit date: | 2002-03-20 | | Release date: | 2003-06-24 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | DNA Protection and Binding by E. Coli Dps Protein
To be Published
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