7AEH
 
 | | SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 | | Descriptor: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | | Deposit date: | 2020-09-17 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
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8R5J
 | | Crystal structure of MERS-CoV main protease | | Descriptor: | Non-structural protein 11 | | Authors: | Balcomb, B.H, Fairhead, M, Koekemoer, L, Lithgo, R.M, Aschenbrenner, J.C, Chandran, A.V, Godoy, A.S, Lukacik, P, Marples, P.G, Mazzorana, M, Ni, X, Strain-Damerell, C, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-11-16 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Crystal structure of MERS-CoV main protease
To Be Published
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4K3B
 | | The crystal structure of BamA from Neisseria gonorrhoeae | | Descriptor: | Outer membrane protein assembly factor BamA | | Authors: | Noinaj, N, Lukacik, P, Chang, H, Easley, N, Buchanan, S.K. | | Deposit date: | 2013-04-10 | | Release date: | 2013-09-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insight into the biogenesis of beta-barrel membrane proteins.
Nature, 501, 2013
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5F9T
 | | Crystal Structure of Streptococcus pneumoniae NanC, covalent complex with a fluorinated Neu5Ac derivative | | Descriptor: | (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid, 5-acetamido-3,5-dideoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid, GLYCEROL, ... | | Authors: | Owen, C.D, Lukacik, P, Potter, J.A, Walsh, M, Taylor, G.L. | | Deposit date: | 2015-12-10 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Streptococcus pneumoniae NanC: STRUCTURAL INSIGHTS INTO THE SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODUCES A SIALIDASE INHIBITOR.
J.Biol.Chem., 290, 2015
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7AEG
 | | SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide | | Authors: | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | | Deposit date: | 2020-09-17 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
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2QOM
 | | The crystal structure of the E.coli EspP autotransporter Beta-domain. | | Descriptor: | Serine protease espP | | Authors: | Barnard, T.J, Dautin, N, Lukacik, P, Bernstein, H.D, Buchanan, S.K. | | Deposit date: | 2007-07-20 | | Release date: | 2007-11-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Autotransporter structure reveals intra-barrel cleavage followed by conformational changes.
Nat.Struct.Mol.Biol., 14, 2007
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7NW2
 | | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor.
Cell Chem Biol, 28, 2021
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3QRA
 | | The crystal structure of Ail, the attachment invasion locus protein of Yersinia pestis | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Attachment invasion locus protein | | Authors: | Yamashita, S, Lukacik, P, Noinaj, N, Buchanan, S.K. | | Deposit date: | 2011-02-17 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structural Insights into Ail-Mediated Adhesion in Yersinia pestis.
Structure, 19, 2011
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3QRC
 | | The crystal structure of Ail, the attachment invasion locus protein of Yersinia pestis, in complex with the heparin analogue sucrose octasulfate | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, Attachment invasion locus protein | | Authors: | Yamashita, S, Lukacik, P, Noinaj, N, Buchanan, S.K. | | Deposit date: | 2011-02-17 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.852 Å) | | Cite: | Structural Insights into Ail-Mediated Adhesion in Yersinia pestis.
Structure, 19, 2011
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4K3C
 | | The crystal structure of BamA from Haemophilus ducreyi lacking POTRA domains 1-3 | | Descriptor: | Outer membrane protein assembly factor BamA | | Authors: | Noinaj, N, Lukacik, P, Chang, H, Easley, N, Buchanan, S.K. | | Deposit date: | 2013-04-10 | | Release date: | 2013-09-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.913 Å) | | Cite: | Structural insight into the biogenesis of beta-barrel membrane proteins.
Nature, 501, 2013
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5SMN
 | | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1365651030 (Mpro-IBM0078) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(1-cyanocyclopropyl)-1-(3-methylpyridin-4-yl)piperidine-4-carboxamide | | Authors: | Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F. | | Deposit date: | 2022-04-20 | | Release date: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
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5SMM
 | | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z1633315555 (Mpro-IBM0058) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(3-fluorophenyl)oxan-4-yl]-2-(3-hydroxyphenyl)acetamide | | Authors: | Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F. | | Deposit date: | 2022-04-20 | | Release date: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
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5SML
 | | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework -- Crystal structure of SARS-CoV-2 main protease in complex with Z68337194 (Mpro-IBM0045) | | Descriptor: | 3C-like proteinase, 6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Lukacik, P, Strain-Damerell, C.M, von Delft, F. | | Deposit date: | 2022-04-20 | | Release date: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
To Be Published
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7QT9
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011584 | | Descriptor: | DIMETHYL SULFOXIDE, N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide, Non-structural protein 6 | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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7QT8
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound ABT-957 | | Descriptor: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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7QT5
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z31792168 | | Descriptor: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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7QT7
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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7QT6
 | | Room temperature In-situ SARS-CoV-2 MPRO with bound Z1367324110 | | Descriptor: | 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A. | | Deposit date: | 2022-01-14 | | Release date: | 2022-05-04 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022
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6YB7
 | | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19). | | Descriptor: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE | | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | | Deposit date: | 2020-03-16 | | Release date: | 2020-03-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | COVID-19 main protease with unliganded active site
To Be Published
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6Y84
 | | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19) | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | COVID-19 main protease with unliganded active site
To Be Published
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7Z59
 | | SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative | | Descriptor: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5 | | Authors: | Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A. | | Deposit date: | 2022-03-08 | | Release date: | 2022-06-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine.
J.Med.Chem., 65, 2022
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2F6Q
 | | The crystal structure of human peroxisomal delta3, delta2 enoyl CoA isomerase (PECI) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Peroxisomal 3,2-trans-enoyl-CoA isomerase | | Authors: | Turnbull, A, Lukacik, P, Shafqat, N, Smee, C, Berridge, G, Guo, K, von Delft, F, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Gileadi, O, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-11-29 | | Release date: | 2005-12-20 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The crystal structure of human peroxisomal delta3, delta2 enoyl CoA isomerase (PECI)
To be Published
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2FVL
 | | Crystal structure of human 3-alpha hydroxysteroid/dihydrodiol dehydrogenase (AKR1C4) complexed with NADP+ | | Descriptor: | Aldo-keto reductase family 1, member C4, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Ugochukwu, E, Smee, C, Guo, K, Lukacik, P, Kavanagh, K, Debreczeni, J.E, von Delft, F, Weigelt, J, Sundstrom, M, Arrowsmith, C, Edwards, A, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-01-31 | | Release date: | 2006-02-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of human 3-alpha hydroxysteroid/dihydrodiol dehydrogenase (AKR1C4) complexed with NADP+
To be Published
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4YW5
 | | Crystal Structure of Streptococcus pneumoniae NanC, complex with oseltamivir carboxylate | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Owen, C.D, Lukacik, P, Potter, J.A, Walsh, M, Taylor, G.L. | | Deposit date: | 2015-03-20 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Streptococcus pneumoniae NanC: STRUCTURAL INSIGHTS INTO THE SPECIFICITY AND MECHANISM OF A SIALIDASE THAT PRODUCES A SIALIDASE INHIBITOR.
J.Biol.Chem., 290, 2015
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2H63
 | | Crystal Structure of Human Biliverdin Reductase A | | Descriptor: | Biliverdin reductase A, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Kavanagh, K, Elkins, J, Ugochukwu, E, Guo, K, Pilka, E, Lukacik, P, Smee, C, Papagrigoriou, E, Bunkoczi, G, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, von Delft, F, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-05-30 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal Structure of Human Biliverdin Reductase A
To be Published
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