7Z4S
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![BU of 7z4s by Molmil](/molmil-images/mine/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: | 2024-02-07 | 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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6RB7
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![BU of 6rb7 by Molmil](/molmil-images/mine/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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6RAB
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6RD1
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![BU of 6rd1 by Molmil](/molmil-images/mine/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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7Z59
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![BU of 7z59 by Molmil](/molmil-images/mine/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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6TR3
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![BU of 6tr3 by Molmil](/molmil-images/mine/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
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![BU of 6tr4 by Molmil](/molmil-images/mine/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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8B2T
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![BU of 8b2t by Molmil](/molmil-images/mine/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
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![BU of 5f9t by Molmil](/molmil-images/mine/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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8P1S
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![BU of 8p1s by Molmil](/molmil-images/mine/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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8P1R
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![BU of 8p1r by Molmil](/molmil-images/mine/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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4X49
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![BU of 4x49 by Molmil](/molmil-images/mine/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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6ER4
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![BU of 6er4 by Molmil](/molmil-images/mine/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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![BU of 6er2 by Molmil](/molmil-images/mine/6er2) | |
4YW5
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![BU of 4yw5 by Molmil](/molmil-images/mine/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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4YW4
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![BU of 4yw4 by Molmil](/molmil-images/mine/4yw4) | Streptococcus pneumoniae sialidase NanC | Descriptor: | GLYCEROL, Neuraminidase C, PHOSPHATE ION | Authors: | Owen, C.D, Lukacik, P, Potter, J.A, Walsh, M, Taylor, G.L. | Deposit date: | 2015-03-20 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of a novel sialidase To be published
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4YW1
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![BU of 4yw1 by Molmil](/molmil-images/mine/4yw1) | Crystal Structure of Streptococcus pneumoniae NanC, complex with Neu5Ac and Neu5Ac2en following soaking with 3'SL | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, DI(HYDROXYETHYL)ETHER, 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 (2.25 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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4YW3
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![BU of 4yw3 by Molmil](/molmil-images/mine/4yw3) | Crystal Structure of Streptococcus pneumoniae NanC, complex with Neu5Ac and Neu5Ac2en following soaking with Neu5Ac2en | Descriptor: | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, GLYCEROL, N-acetyl-alpha-neuraminic acid, ... | 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: | 2024-05-08 | 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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4X6K
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![BU of 4x6k by Molmil](/molmil-images/mine/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
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![BU of 4x4a by Molmil](/molmil-images/mine/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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4X47
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![BU of 4x47 by Molmil](/molmil-images/mine/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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4YW2
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![BU of 4yw2 by Molmil](/molmil-images/mine/4yw2) | Crystal Structure of Streptococcus pneumoniae NanC, complex 6'SL | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose, ... | 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 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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6ER3
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![BU of 6er3 by Molmil](/molmil-images/mine/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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7Q20
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![BU of 7q20 by Molmil](/molmil-images/mine/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
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![BU of 7pmo by Molmil](/molmil-images/mine/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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