1BU5
| X-RAY CRYSTAL STRUCTURE OF THE DESULFOVIBRIO VULGARIS (HILDENBOROUGH) APOFLAVODOXIN-RIBOFLAVIN COMPLEX | Descriptor: | PROTEIN (FLAVODOXIN), RIBOFLAVIN, SULFATE ION | Authors: | Walsh, M.A, Mccarthy, A, O'Farrell, P.A, Mccardle, P, Cunningham, P.D, Mayhew, S.G, Higgins, T.M. | Deposit date: | 1998-09-12 | Release date: | 1999-02-09 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | X-ray crystal structure of the Desulfovibrio vulgaris (Hildenborough) apoflavodoxin-riboflavin complex. Eur.J.Biochem., 258, 1998
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4LZT
| ATOMIC RESOLUTION REFINEMENT OF TRICLINIC HEW LYSOZYME AT 295K | Descriptor: | LYSOZYME, NITRATE ION | Authors: | Walsh, M.A, Schneider, T, Sieker, L.C, Dauter, Z, Lamzin, V, Wilson, K.S. | Deposit date: | 1997-03-31 | Release date: | 1998-04-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Refinement of triclinic hen egg-white lysozyme at atomic resolution. Acta Crystallogr.,Sect.D, 54, 1998
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3LZT
| REFINEMENT OF TRICLINIC LYSOZYME AT ATOMIC RESOLUTION | Descriptor: | ACETATE ION, LYSOZYME, NITRATE ION | Authors: | Walsh, M.A, Schneider, T, Sieker, L.C, Dauter, Z, Lamzin, V, Wilson, K.S. | Deposit date: | 1997-03-23 | Release date: | 1998-03-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (0.925 Å) | Cite: | Refinement of triclinic hen egg-white lysozyme at atomic resolution. Acta Crystallogr.,Sect.D, 54, 1998
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1DW9
| Structure of cyanase reveals that a novel dimeric and decameric arrangement of subunits is required for formation of the enzyme active site | Descriptor: | CHLORIDE ION, CYANATE LYASE, SULFATE ION | Authors: | Walsh, M.A, Otwinowski, Z, Perrakis, A, Anderson, P.M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 1999-12-03 | Release date: | 2000-05-16 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure of Cyanase Reveals that a Novel Dimeric and Decameric Arrangement of Subunits is Required for Formation of the Enzyme Active Site Structure, 8, 2000
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1DWK
| STRUCTURE OF CYANASE WITH THE DI-ANION OXALATE BOUND AT THE ENZYME ACTIVE SITE | Descriptor: | CYANATE HYDRATASE, OXALATE ION, SULFATE ION | Authors: | Walsh, M.A, Otwinowski, Z, Perrakis, A, Anderson, P.M, Joachimiak, A. | Deposit date: | 1999-12-07 | Release date: | 2000-05-16 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure of Cyanase Reveals that a Novel Dimeric and Decameric Arrangement of Subunits is Required for Formation of the Enzyme Active Site. Structure, 8, 2000
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1SRV
| THERMUS THERMOPHILUS GROEL (HSP60 CLASS) FRAGMENT (APICAL DOMAIN) COMPRISING RESIDUES 192-336 | Descriptor: | PROTEIN (GROEL (HSP60 CLASS)) | Authors: | Walsh, M.A, Dementieva, I, Evans, G, Sanishvili, R, Joachimiak, A. | Deposit date: | 1999-03-02 | Release date: | 1999-03-12 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Taking MAD to the extreme: ultrafast protein structure determination. Acta Crystallogr.,Sect.D, 55, 1999
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1AZL
| G61V FLAVODOXIN MUTANT FROM DESULFOVIBRIO VULGARIS | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | Authors: | Walsh, M.A, Mccarthy, A, O'Farrell, P.A, Voordouw, G, Higgins, T, Mayhew, S.G. | Deposit date: | 1997-11-18 | Release date: | 1998-05-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 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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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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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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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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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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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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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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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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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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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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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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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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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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4GMK
| Crystal Structure of Ribose 5-Phosphate Isomerase from the Probiotic Bacterium Lactobacillus salivarius UCC118 | Descriptor: | PHOSPHATE ION, POTASSIUM ION, Ribose-5-phosphate isomerase A | Authors: | Lobley, C.M.C, Aller, P, Douangamath, A, Reddivari, Y, Bumann, M, Bird, L.E, Brandao-Neto, J, Owens, R.J, O'Toole, P.W, Walsh, M.A. | Deposit date: | 2012-08-16 | Release date: | 2012-08-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structure of ribose 5-phosphate isomerase from the probiotic bacterium Lactobacillus salivarius UCC118. Acta Crystallogr.,Sect.F, 68, 2012
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8PN6
| Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus | Descriptor: | Genome polyprotein, Serine protease subunit NS2B | Authors: | Ni, X, Fairhead, M, Balcomb, B.H, Aschenbrenner, J.C, Ferreira, L.M, Godoy, A.S, Lithgo, R.M, MacLean, E.M, Marples, P.G, Thompson, W, Tomlinson, C.W.E, Szommer, T, Wild, C, Wright, N.D, Koekemoer, L, Fearon, D, Walsh, M.A, von Delft, F. | Deposit date: | 2023-06-29 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Crystal Structure of co-expressed NS2B-NS3 Protease from Zika Virus To Be Published
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8PXC
| Structure of Fap1, a domain of the accessory Sec-dependent serine-rich glycoprotein adhesin from Streptococcus oralis, solved at wavelength 3.06 A | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fap1 | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Owen, C.D, Walsh, M.A, Wagner, A. | Deposit date: | 2023-07-23 | Release date: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.973 Å) | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths. Commun Chem, 6, 2023
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6AC6
| Ab initio crystal structure of Selenomethionine labelled Mycobacterium smegmatis Mfd | Descriptor: | Mycobacterium smegmatis Mfd, SULFATE ION | Authors: | Putta, S, Fox, G.C, Walsh, M.A, Rao, D.N, Nagaraja, V, Natesh, R. | Deposit date: | 2018-07-25 | Release date: | 2019-08-28 | Method: | X-RAY DIFFRACTION (2.989 Å) | Cite: | Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd To Be Published
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6ACA
| Crystal structure of Mycobacterium tuberculosis Mfd at 3.6 A resolution | Descriptor: | Mycobacterium tuberculosis Mfd | Authors: | Putta, S, Fox, G.C, Walsh, M.A, Rao, D.N, Nagaraja, V, Natesh, R. | Deposit date: | 2018-07-26 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd To Be Published
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6AC8
| Crystal structure of Mycobacterium smegmatis Mfd at 2.75 A resolution | Descriptor: | Mycobacterium smegmatis Mfd, SULFATE ION | Authors: | Putta, S, Fox, G.C, Walsh, M.A, Rao, D.N, Nagaraja, V, Natesh, R. | Deposit date: | 2018-07-25 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structural basis for nucleotide-mediated remodelling mechanism of Mycobacterium Mfd To Be Published
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