7GLK
 
 | | 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 EDJ-MED-76744c27-4 (Mpro-P1986) | | Descriptor: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | 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 (1.744 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GNT
 | | 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-50a80394-2 (Mpro-P3054) | | Descriptor: | 1-{[(3'S,4'R)-6-chloro-4'-ethyl-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | 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: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.561 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GM0
 | | 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-bfd29aac-1 (Mpro-P2070) | | Descriptor: | (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-(1-methyl-1H-pyrazolo[4,3-c]pyridin-7-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | 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 (1.76 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GIJ
 | | 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-5d65ec79-1 (Mpro-P0097) | | Descriptor: | (4S)-6-chloro-4-[2-(dimethylamino)-2-oxoethyl]-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 (1.9 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GMF
 | | 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-e119ab4f-3 (Mpro-P2178) | | Descriptor: | (4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | 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 (1.805 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7XFP
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3O04
 | | Crystal structure of the beta-keto-acyl carrier protein synthase II (lmo2201) from Listeria monocytogenes | | Descriptor: | beta-keto-acyl carrier protein synthase II | | Authors: | Anderson, S.M, Wawrzak, Z, Onopriyenko, O, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-07-19 | | Release date: | 2010-08-04 | | Last modified: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of the beta-keto-acyl carrier protein synthase II (lmo2201) from Listeria monocytogenes
To be Published
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7W1F
 | | Crystal structure of the dNTP triphosphohydrolase PA1124 from Pseudomonas aeruginosa | | Descriptor: | NICKEL (II) ION, Probable deoxyguanosinetriphosphate triphosphohydrolase | | Authors: | Oh, H.B, Song, W.S, Lee, K.C, Park, S.C, Yoon, S.I. | | Deposit date: | 2021-11-19 | | Release date: | 2022-03-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural analysis of the dNTP triphosphohydrolase PA1124 from Pseudomonas aeruginosa.
Biochem.Biophys.Res.Commun., 589, 2022
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3L44
 | | Crystal structure of Bacillus anthracis HemL-1, glutamate semialdehyde aminotransferase | | Descriptor: | Glutamate-1-semialdehyde 2,1-aminomutase 1 | | Authors: | Anderson, S.M, Wawrzak, Z, Gordon, E, Hasseman, J, Edwards, A, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-12-18 | | Release date: | 2010-01-19 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of Bacillus anthracis HemL-1, glutamate semialdehyde aminotransferase
TO BE PUBLISHED
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3MZZ
 | | Crystal Structure of Rhodanese-like Domain Protein from Staphylococcus aureus | | Descriptor: | Rhodanese-like domain protein | | Authors: | Kim, Y, Chruszcz, M, Minor, W, Edwards, A, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-05-13 | | Release date: | 2010-06-30 | | Last modified: | 2022-04-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Rhodanese-like Domain Protein from Staphylococcus aureus
To be Published
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3KOM
 | | Crystal structure of apo transketolase from Francisella tularensis | | Descriptor: | Transketolase | | Authors: | Anderson, S.M, Wawrzak, Z, Skarina, T, Gordon, E, Kwon, K, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-11-13 | | Release date: | 2009-12-01 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of apo transketolase from Francisella tularensis
TO BE PUBLISHED
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3NZ2
 | | Crystal Structure of Hexapeptide-Repeat containing-Acetyltransferase VCA0836 Complexed with Acetyl Co Enzyme A from Vibrio cholerae O1 biovar eltor | | Descriptor: | 1,4-BUTANEDIOL, ACETIC ACID, ACETYL COENZYME *A, ... | | Authors: | Kim, Y, Maltseva, N, Hasseman, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-07-15 | | Release date: | 2010-08-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal Structure of Hexapeptide-Repeat containing-Acetyltransferase VCA0836 Complexed with Acetyl Co Enzyme A from Vibrio cholerae O1 biovar eltor
To be Published
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5S4J
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054 | | Descriptor: | 6-chlorotetrazolo[1,5-b]pyridazine, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.124 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S4I
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051 | | Descriptor: | (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.131 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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3KBO
 | | 2.14 Angstrom Crystal Structure of Putative Oxidoreductase (ycdW) from Salmonella typhimurium in Complex with NADP | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Glyoxylate/hydroxypyruvate reductase A, ... | | Authors: | Minasov, G, Wawrzak, Z, Skarina, T, Onopriyenko, O, Papazisi, L, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-10-20 | | Release date: | 2009-10-27 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | 2.14 Angstrom Crystal Structure of Putative Oxidoreductase (ycdW) from Salmonella typhimurium in Complex with NADP.
To be Published
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3KWO
 | | Crystal Structure of Putative Bacterioferritin from Campylobacter jejuni | | Descriptor: | 1,4-BUTANEDIOL, ACETIC ACID, GLYCEROL, ... | | Authors: | Kim, Y, Gu, M, Papazisi, L, Anderson, W, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-12-01 | | Release date: | 2010-01-19 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.985 Å) | | Cite: | Crystal Structure of Putative Bacterioferritin from Campylobacter jejuni
To be Published
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5KXJ
 | | Crystal Structure of L-Aspartate Oxidase from Salmonella typhimurium in the Complex with Substrate L-Aspartate | | Descriptor: | 1,2-ETHANEDIOL, ASPARTIC ACID, GLYCEROL, ... | | Authors: | Kim, Y, Osipiuk, J, Mulligan, R, Makowska-Grzyska, M, Maltseva, N, Shatsman, S, Gu, M, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Crystal Structure of L-Aspartate Oxidase from Salmonella typhimurium in the Complex with Substrate L-Aspartate
To Be Published
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8B45
 | | Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4 | | Descriptor: | 1,2-ETHANEDIOL, CC-Tri-(UbUc)4, SODIUM ION, ... | | Authors: | Kumar, P, Martin, F.J.O, Dawson, W.M, Zieleniewski, F, Woolfson, D.N. | | Deposit date: | 2022-09-19 | | Release date: | 2023-09-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4
To Be Published
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5EYU
 | | 1.72 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-25 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | 1.72 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289
To Be Published
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8END
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8ENF
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8ENB
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3HJV
 | | 1.7 Angstrom resolution crystal structure of an acyl carrier protein S-malonyltransferase from Vibrio cholerae O1 biovar eltor str. N16961 | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Malonyl Coa-acyl carrier protein transacylase, ... | | Authors: | Halavaty, A.S, Wawrzak, Z, Anderson, S, Skarina, T, Onopriyenko, O, Kwon, K, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2009-05-22 | | Release date: | 2009-06-09 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1.7 Angstrom resolution crystal structure of an acyl carrier protein S-malonyltransferase from Vibrio cholerae O1 biovar eltor str. N16961
To be Published
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3LWZ
 | | 1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis | | Descriptor: | 1,2-ETHANEDIOL, 3-dehydroquinate dehydratase, BETA-MERCAPTOETHANOL, ... | | Authors: | Minasov, G, Light, S.H, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2010-02-24 | | Release date: | 2010-03-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis.
TO BE PUBLISHED
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8HFB
 | | Evolved variant of quercetin 2,4-dioxygenase from Bacillus subtilis | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, NICKEL (II) ION, ... | | Authors: | Eom, H, Song, W.J. | | Deposit date: | 2022-11-10 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Underlying Role of Hydrophobic Environments in Tuning Metal Elements for Efficient Enzyme Catalysis.
J.Am.Chem.Soc., 145, 2023
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