6TR3
 
 | | Ruminococcus gnavus GH29 fucosidase E1_10125 in complex with fucose | | Descriptor: | CALCIUM ION, F5/8 type C domain-containing protein, MAGNESIUM ION, ... | | Authors: | Owen, C.D, Wu, H, Crost, E, Colvile, A, Juge, N, Walsh, M.A. | | Deposit date: | 2019-12-17 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fucosidases from the human gut symbiont Ruminococcus gnavus.
Cell.Mol.Life Sci., 78, 2021
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6TR4
 | | Ruminococcus gnavus GH29 fucosidase E1_10125 D221A mutant in complex with fucose | | Descriptor: | CALCIUM ION, CHLORIDE ION, F5/8 type C domain-containing protein, ... | | Authors: | Owen, C.D, Wu, H, Crost, E, Colvile, A, Juge, N, Walsh, M.A. | | Deposit date: | 2019-12-17 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Fucosidases from the human gut symbiont Ruminococcus gnavus.
Cell.Mol.Life Sci., 78, 2021
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6ER3
 | | Ruminococcus gnavus IT-sialidase CBM40 bound to alpha2,3 sialyllactose | | Descriptor: | BNR/Asp-box repeat protein, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose | | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | | Deposit date: | 2017-10-16 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Unravelling the specificity and mechanism of sialic acid recognition by the gut symbiont Ruminococcus gnavus.
Nat Commun, 8, 2017
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6ER4
 | | Ruminococcus gnavus IT-sialidase CBM40 bound to alpha2,6 sialyllactose | | Descriptor: | BNR/Asp-box repeat protein, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, ... | | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | | Deposit date: | 2017-10-16 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Unravelling the specificity and mechanism of sialic acid recognition by the gut symbiont Ruminococcus gnavus.
Nat Commun, 8, 2017
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6ER2
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4X47
 | | Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with Neu5Ac2en | | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, Anhydrosialidase, PHOSPHATE ION | | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | | Deposit date: | 2014-12-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation.
Nat Commun, 6, 2015
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4X6K
 | | Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with Siastatin B | | Descriptor: | (2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium, ACETYL GROUP, Anhydrosialidase | | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | | Deposit date: | 2014-12-08 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation.
Nat Commun, 6, 2015
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4X4A
 | | Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with 2,7-Anhydro-Neu5Ac | | Descriptor: | 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID, ACETYL GROUP, Anhydrosialidase, ... | | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | | Deposit date: | 2014-12-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation.
Nat Commun, 6, 2015
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4X49
 | | Crystal structure of the intramolecular trans-sialidase from Ruminococcus gnavus in complex with oseltamivir carboxylate | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, ACETYL GROUP, Anhydrosialidase, ... | | Authors: | Owen, C.D, Tailford, L.E, Taylor, G.L, Juge, N. | | Deposit date: | 2014-12-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation.
Nat Commun, 6, 2015
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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: | 2024-10-23 | | 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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7Z4S
 | | Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A. | | Deposit date: | 2022-03-04 | | Release date: | 2023-03-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease.
Nat.Chem., 15, 2023
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8B2T
 | | SARS-CoV-2 Main Protease (Mpro) in complex with nirmatrelvir alkyne | | Descriptor: | 3C-like proteinase nsp5, Nirmatrelvir (reacted form) | | Authors: | Owen, C.D, Crawshaw, A.D, Warren, A.J, Trincao, J, Zhao, Y, Brewitz, L, Malla, T.R, Salah, E, Petra, L, Strain-Damerell, C, Schofield, C.J, Walsh, M.A. | | Deposit date: | 2022-09-14 | | Release date: | 2023-02-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.893 Å) | | Cite: | Alkyne Derivatives of SARS-CoV-2 Main Protease Inhibitors Including Nirmatrelvir Inhibit by Reacting Covalently with the Nucleophilic Cysteine.
J.Med.Chem., 66, 2023
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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: | 2024-10-23 | | 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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6RAB
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6RD1
 | | Ruminococcus gnavus sialic acid aldolase catalytic lysine mutant in complex with sialic acid | | Descriptor: | 5-(acetylamino)-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic acid, Putative N-acetylneuraminate lyase | | Authors: | Owen, C.D, Bell, A, Juge, N, Walsh, M.A. | | Deposit date: | 2019-04-12 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.892 Å) | | Cite: | Elucidation of a sialic acid metabolism pathway in mucus-foraging Ruminococcus gnavus unravels mechanisms of bacterial adaptation to the gut.
Nat Microbiol, 4, 2019
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6RB7
 | | Ruminococcus gnavus sialic acid aldolase catalytic lysine mutant | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BICINE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Owen, C.D, Bell, A, Juge, N, Walsh, M.A. | | Deposit date: | 2019-04-09 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Elucidation of a sialic acid metabolism pathway in mucus-foraging Ruminococcus gnavus unravels mechanisms of bacterial adaptation to the gut.
Nat Microbiol, 4, 2019
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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: | 2024-10-23 | | 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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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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7Q20
 | | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) in complex with blood group A trisaccharide | | Descriptor: | CALCIUM ION, MAGNESIUM ION, Ruminococcus gnavus endogalactosidase GH98, ... | | Authors: | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2021-10-22 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract.
Plos Biol., 19, 2021
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7PMO
 | | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2021-09-02 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract.
Plos Biol., 19, 2021
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7Q1W
 | | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) E411A in complex with blood group A (BgA II) tetrasaccharide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2021-10-21 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract.
Plos Biol., 19, 2021
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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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8P1R
 | | Bifidobacterium asteroides alpha-L-fucosidase (TT1819) catalytic mutant. | | Descriptor: | 1,2-ETHANEDIOL, Bifidobacterium asteroides alpha-L-fucosidase (TT1819) catalytic mutant, MAGNESIUM ION | | Authors: | Owen, C.D, Penner, M, Gascuena, A.N, Wu, H, Hernando, P.J, Monaco, S, Le Gall, G, Gardner, R, Ndeh, D, Urbanowicz, P.A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2023-05-12 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.659 Å) | | Cite: | Exploring sequence, structure and function of microbial fucosidases from glycoside hydrolase GH29 family
To Be Published
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8P1S
 | | Bifidobacterium asteroides alpha-L-fucosidase (TT1819) in complex with fucose. | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifidobacterium asteroides alpha-L-fucosidase (TT1819), ... | | Authors: | Owen, C.D, Penner, M, Gascuena, A.N, Wu, H, Hernando, P.J, Monaco, S, Le Gall, G, Gardner, R, Ndeh, D, Urbanowicz, P.A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2023-05-12 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Exploring sequence, structure and function of microbial fucosidases from glycoside hydrolase GH29 family
To Be Published
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