7GH1
 
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MAT-POS-2bb0cf2b-1 (Mpro-x12731) | | Descriptor: | (4S)-4-(aminomethyl)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GCT
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BRU-LEF-c49414a7-1 (Mpro-x10756) | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-methylpyridin-3-yl)-2-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)acetamide | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.857 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GH7
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with TRY-UNI-714-22 (Mpro-x2912) | | Descriptor: | (2R)-2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GD1
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with BAR-COM-0f94fc3d-58 (Mpro-x10856) | | Descriptor: | (2R)-2-amino-2-(5-bromo-2-methoxyphenyl)-N-(4-methylpyridin-3-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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6HQZ
 | | Crystal structure of the type III effector protein AvrRpt2 from Erwinia amylovora, a C70 family cysteine protease | | Descriptor: | AvrRpt2 | | Authors: | Bartho, J.D, Demitri, N, Wuerges, J, Benini, S. | | Deposit date: | 2018-09-25 | | Release date: | 2019-04-10 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The structure of Erwinia amylovora AvrRpt2 provides insight into protein maturation and induced resistance to fire blight by Malus × robusta 5.
J.Struct.Biol., 206, 2019
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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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5FRK
 | | SeMet crystal structure of Erwinia amylovora AmyR amylovoran repressor, a member of the YbjN protein family | | Descriptor: | AMYR | | Authors: | Bartho, J.D, Bellini, D, Wuerges, J, Demitri, N, Walsh, M, Benini, S. | | Deposit date: | 2015-12-18 | | Release date: | 2017-02-15 | | Last modified: | 2019-03-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | The crystal structure of Erwinia amylovora AmyR, a member of the YbjN protein family, shows similarity to type III secretion chaperones but suggests different cellular functions.
PLoS ONE, 12, 2017
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5FR7
 | | Erwinia amylovora AmyR amylovoran repressor, a member of the YbjN protein family | | Descriptor: | AMYR | | Authors: | Bartho, J.D, Bellini, D, Wuerges, J, Demitri, N, Walsh, M, Benini, S. | | Deposit date: | 2015-12-16 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The crystal structure of Erwinia amylovora AmyR, a member of the YbjN protein family, shows similarity to type III secretion chaperones but suggests different cellular functions.
PLoS ONE, 12, 2017
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5MFU
 | | PA3825-EAL Mn-pGpG Structure | | Descriptor: | Diguanylate phosphodiesterase, GUANOSINE-5'-MONOPHOSPHATE, MANGANESE (II) ION, ... | | Authors: | Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M. | | Deposit date: | 2016-11-18 | | Release date: | 2017-03-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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5MKG
 | | PA3825-EAL Ca-CdG Structure | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), CALCIUM ION, Diguanylate phosphodiesterase | | Authors: | Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M. | | Deposit date: | 2016-12-04 | | Release date: | 2016-12-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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5MF5
 | | PA3825-EAL Mg-CdG Structure | | Descriptor: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), Diguanylate phosphodiesterase, MAGNESIUM ION | | Authors: | Horrell, S, Bellini, D, Strange, R, Wagner, A, Walsh, M. | | Deposit date: | 2016-11-17 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Dimerisation induced formation of the active site and the identification of three metal sites in EAL-phosphodiesterases.
Sci Rep, 7, 2017
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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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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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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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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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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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1AKU
 | | D95A HYDROQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN, SULFATE ION | | Authors: | Mccarthy, A, Walsh, M, Higgins, T. | | Deposit date: | 1997-05-27 | | Release date: | 1998-12-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic investigation of the role of aspartate 95 in the modulation of the redox potentials of Desulfovibrio vulgaris flavodoxin.
Biochemistry, 41, 2002
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1AKQ
 | | D95A OXIDIZED FLAVODOXIN MUTANT FROM D. VULGARIS | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Mccarthy, A, Walsh, M, Higgins, T. | | Deposit date: | 1997-03-27 | | Release date: | 1998-12-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic investigation of the role of aspartate 95 in the modulation of the redox potentials of Desulfovibrio vulgaris flavodoxin.
Biochemistry, 41, 2002
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1AKV
 | | D95A SEMIQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN, SULFATE ION | | Authors: | Mccarthy, A, Walsh, M, Higgins, T. | | Deposit date: | 1997-05-27 | | Release date: | 1998-12-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic investigation of the role of aspartate 95 in the modulation of the redox potentials of Desulfovibrio vulgaris flavodoxin.
Biochemistry, 41, 2002
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1AKR
 | | G61A OXIDIZED FLAVODOXIN MUTANT | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Mccarthy, A, Walsh, M, Higgins, T. | | Deposit date: | 1997-05-27 | | Release date: | 1998-05-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Modulation of the redox potentials of FMN in Desulfovibrio vulgaris flavodoxin: thermodynamic properties and crystal structures of glycine-61 mutants.
Biochemistry, 37, 1998
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1AKW
 | | G61L OXIDIZED FLAVODOXIN MUTANT | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Mccarthy, A, Walsh, M, Higgins, T. | | Deposit date: | 1997-05-27 | | Release date: | 1998-05-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Modulation of the redox potentials of FMN in Desulfovibrio vulgaris flavodoxin: thermodynamic properties and crystal structures of glycine-61 mutants.
Biochemistry, 37, 1998
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1C7F
 | | D95E OXIDIZED FLAVODOXIN MUTANT FROM D. VULGARIS | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | McCarthy, A, Walsh, M, Higgins, T, D'Arcy, D. | | Deposit date: | 2000-02-11 | | Release date: | 2000-08-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystallographic Investigation of the Role of Aspartate 95 in the Modulation of the Redox Potentials Of Desulfovibrio Vulgaris Flavodoxin
Biochemistry, 41, 2002
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1C7E
 | | D95E HYDROQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | McCarthy, A, Walsh, M, Higgins, T, D'Arcy, D. | | Deposit date: | 2000-02-16 | | Release date: | 2000-08-23 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystallographic Investigation of the Role of Aspartate 95 in the Modulation of the Redox Potentials Of Desulfovibrio Vulgaris Flavodoxin
Biochemistry, 41, 2002
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