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PDB: 2801 件
7GLK
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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)
分子名称: (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ...
著者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.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.744 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GNT
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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)
分子名称: 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, ...
著者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.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.561 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GM0
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BU of 7gm0 by Molmil
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)
分子名称: (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, ...
著者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.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GIJ
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BU of 7gij by Molmil
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)
分子名称: (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
著者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.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GMF
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BU of 7gmf by Molmil
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)
分子名称: (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, ...
著者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.
登録日2023-08-11
公開日2023-11-08
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.805 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7XFP
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BU of 7xfp by Molmil
Crystal structure of Helicobacter pylori IceA2
分子名称: GLYCEROL, IceA2 protein, SULFATE ION
著者Cho, H.Y, Song, W.S, Yoon, S.I.
登録日2022-04-02
公開日2022-12-21
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Structural analysis of the virulence gene protein IceA2 from Helicobacter pylori.
Biochem.Biophys.Res.Commun., 612, 2022
3O04
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BU of 3o04 by Molmil
Crystal structure of the beta-keto-acyl carrier protein synthase II (lmo2201) from Listeria monocytogenes
分子名称: beta-keto-acyl carrier protein synthase II
著者Anderson, S.M, Wawrzak, Z, Onopriyenko, O, Anderson, W.F, Savchenko, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2010-07-19
公開日2010-08-04
最終更新日2021-10-06
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Crystal structure of the beta-keto-acyl carrier protein synthase II (lmo2201) from Listeria monocytogenes
To be Published
7W1F
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BU of 7w1f by Molmil
Crystal structure of the dNTP triphosphohydrolase PA1124 from Pseudomonas aeruginosa
分子名称: NICKEL (II) ION, Probable deoxyguanosinetriphosphate triphosphohydrolase
著者Oh, H.B, Song, W.S, Lee, K.C, Park, S.C, Yoon, S.I.
登録日2021-11-19
公開日2022-03-23
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural analysis of the dNTP triphosphohydrolase PA1124 from Pseudomonas aeruginosa.
Biochem.Biophys.Res.Commun., 589, 2022
3L44
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BU of 3l44 by Molmil
Crystal structure of Bacillus anthracis HemL-1, glutamate semialdehyde aminotransferase
分子名称: Glutamate-1-semialdehyde 2,1-aminomutase 1
著者Anderson, S.M, Wawrzak, Z, Gordon, E, Hasseman, J, Edwards, A, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2009-12-18
公開日2010-01-19
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structure of Bacillus anthracis HemL-1, glutamate semialdehyde aminotransferase
TO BE PUBLISHED
3MZZ
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BU of 3mzz by Molmil
Crystal Structure of Rhodanese-like Domain Protein from Staphylococcus aureus
分子名称: Rhodanese-like domain protein
著者Kim, Y, Chruszcz, M, Minor, W, Edwards, A, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2010-05-13
公開日2010-06-30
最終更新日2022-04-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of Rhodanese-like Domain Protein from Staphylococcus aureus
To be Published
3KOM
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BU of 3kom by Molmil
Crystal structure of apo transketolase from Francisella tularensis
分子名称: Transketolase
著者Anderson, S.M, Wawrzak, Z, Skarina, T, Gordon, E, Kwon, K, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2009-11-13
公開日2009-12-01
最終更新日2021-10-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of apo transketolase from Francisella tularensis
TO BE PUBLISHED
3NZ2
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BU of 3nz2 by Molmil
Crystal Structure of Hexapeptide-Repeat containing-Acetyltransferase VCA0836 Complexed with Acetyl Co Enzyme A from Vibrio cholerae O1 biovar eltor
分子名称: 1,4-BUTANEDIOL, ACETIC ACID, ACETYL COENZYME *A, ...
著者Kim, Y, Maltseva, N, Hasseman, J, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2010-07-15
公開日2010-08-04
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal Structure of Hexapeptide-Repeat containing-Acetyltransferase VCA0836 Complexed with Acetyl Co Enzyme A from Vibrio cholerae O1 biovar eltor
To be Published
5S4J
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BU of 5s4j by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF054
分子名称: 6-chlorotetrazolo[1,5-b]pyridazine, Non-structural protein 3
著者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.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.124 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5S4I
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BU of 5s4i by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with SF051
分子名称: (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione, Non-structural protein 3
著者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.
登録日2020-11-02
公開日2021-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.131 Å)
主引用文献Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
3KBO
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BU of 3kbo by Molmil
2.14 Angstrom Crystal Structure of Putative Oxidoreductase (ycdW) from Salmonella typhimurium in Complex with NADP
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Glyoxylate/hydroxypyruvate reductase A, ...
著者Minasov, G, Wawrzak, Z, Skarina, T, Onopriyenko, O, Papazisi, L, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2009-10-20
公開日2009-10-27
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献2.14 Angstrom Crystal Structure of Putative Oxidoreductase (ycdW) from Salmonella typhimurium in Complex with NADP.
To be Published
3KWO
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BU of 3kwo by Molmil
Crystal Structure of Putative Bacterioferritin from Campylobacter jejuni
分子名称: 1,4-BUTANEDIOL, ACETIC ACID, GLYCEROL, ...
著者Kim, Y, Gu, M, Papazisi, L, Anderson, W, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2009-12-01
公開日2010-01-19
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.985 Å)
主引用文献Crystal Structure of Putative Bacterioferritin from Campylobacter jejuni
To be Published
5KXJ
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BU of 5kxj by Molmil
Crystal Structure of L-Aspartate Oxidase from Salmonella typhimurium in the Complex with Substrate L-Aspartate
分子名称: 1,2-ETHANEDIOL, ASPARTIC ACID, GLYCEROL, ...
著者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)
登録日2016-07-20
公開日2016-08-03
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Crystal Structure of L-Aspartate Oxidase from Salmonella typhimurium in the Complex with Substrate L-Aspartate
To Be Published
8B45
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BU of 8b45 by Molmil
Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4
分子名称: 1,2-ETHANEDIOL, CC-Tri-(UbUc)4, SODIUM ION, ...
著者Kumar, P, Martin, F.J.O, Dawson, W.M, Zieleniewski, F, Woolfson, D.N.
登録日2022-09-19
公開日2023-09-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structure of CC-Tri with Aib@b,c: CC-Tri-(UbUc)4
To Be Published
5EYU
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BU of 5eyu by Molmil
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
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
著者Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2015-11-25
公開日2015-12-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献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
8END
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BU of 8end by Molmil
Crystal structure of LGR ligand alpha2/beta5 from C. elegans in crystal form 1 (SeMet)
分子名称: Bursicon, Cys_knot domain-containing protein
著者Gong, Z, Hendrickson, W.A.
登録日2022-09-29
公開日2023-01-11
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (3.54 Å)
主引用文献Crystal structure of LGR ligand alpha2/beta5 from Caenorhabditis elegans with implications for the evolution of glycoprotein hormones
Proc Natl Acad Sci U S A, 120, 2023
8ENF
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BU of 8enf by Molmil
Crystal structure of LGR ligand alpha2/beta5 from C. elegans in crystal form 1 (native)
分子名称: Bursicon, Cys_knot domain-containing protein
著者Gong, Z, Hendrickson, W.A.
登録日2022-09-29
公開日2023-01-11
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.29 Å)
主引用文献Crystal structure of LGR ligand alpha2/beta5 from Caenorhabditis elegans with implications for the evolution of glycoprotein hormones
Proc Natl Acad Sci U S A, 120, 2023
8ENB
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Crystal structure of LGR ligand alpha2/beta5 from C. elegans in crystal form 2
分子名称: Bursicon, Cys_knot domain-containing protein
著者Gong, Z, Hendrickson, W.A.
登録日2022-09-29
公開日2023-01-11
最終更新日2023-04-26
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal structure of LGR ligand alpha2/beta5 from Caenorhabditis elegans with implications for the evolution of glycoprotein hormones
Proc Natl Acad Sci U S A, 120, 2023
3HJV
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1.7 Angstrom resolution crystal structure of an acyl carrier protein S-malonyltransferase from Vibrio cholerae O1 biovar eltor str. N16961
分子名称: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, CHLORIDE ION, Malonyl Coa-acyl carrier protein transacylase, ...
著者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)
登録日2009-05-22
公開日2009-06-09
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献1.7 Angstrom resolution crystal structure of an acyl carrier protein S-malonyltransferase from Vibrio cholerae O1 biovar eltor str. N16961
To be Published
3LWZ
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1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis
分子名称: 1,2-ETHANEDIOL, 3-dehydroquinate dehydratase, BETA-MERCAPTOETHANOL, ...
著者Minasov, G, Light, S.H, Shuvalova, L, Dubrovska, I, Winsor, J, Papazisi, L, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2010-02-24
公開日2010-03-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献1.65 Angstrom Resolution Crystal Structure of Type II 3-Dehydroquinate Dehydratase (aroQ) from Yersinia pestis.
TO BE PUBLISHED
8HFB
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Evolved variant of quercetin 2,4-dioxygenase from Bacillus subtilis
分子名称: 1,2-ETHANEDIOL, GLYCEROL, NICKEL (II) ION, ...
著者Eom, H, Song, W.J.
登録日2022-11-10
公開日2023-03-08
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Underlying Role of Hydrophobic Environments in Tuning Metal Elements for Efficient Enzyme Catalysis.
J.Am.Chem.Soc., 145, 2023

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件を2024-07-31に公開中

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