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PDB: 2480 件
5RGT
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PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540)
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide
著者Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F.
登録日2020-05-15
公開日2020-05-27
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
To Be Published
5SA7
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z1673618163
分子名称: 4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide, Uridylate-specific endoribonuclease
著者Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
登録日2021-05-19
公開日2021-06-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.222 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
5RLQ
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285782452
分子名称: Helicase, N-methyl-2-(methylsulfonyl)aniline, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.225 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
7M8P
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CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23
分子名称: 3C-like proteinase, 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
著者Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
登録日2021-03-30
公開日2021-06-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
5RME
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434
分子名称: 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, Helicase, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RMF
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z54226006
分子名称: (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone, Helicase, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
7GFC
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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 ERI-UCB-a0b0dbcb-4 (Mpro-x11616)
分子名称: 3C-like proteinase, 4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}quinolin-2(1H)-one, 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 (2.23 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7GK4
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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 PET-UNK-bb7ffe78-1 (Mpro-P0777)
分子名称: 2-(3-chloro-5-ethylphenyl)-N-(isoquinolin-4-yl)acetamide, 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 (2.23 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
7O46
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Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17
分子名称: 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5
著者Talibov, V.O.
登録日2021-04-05
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7LDX
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SARS-CoV-2 Main protease immature form - F2X Entry Library E06 fragment
分子名称: (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol, 3C-like proteinase, DI(HYDROXYETHYL)ETHER, ...
著者Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S.
登録日2021-01-14
公開日2021-01-20
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
5RLD
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BU of 5rld by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19735981
分子名称: 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one, Helicase, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.233 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5RLF
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z235341991
分子名称: Helicase, N-(2-methoxy-5-methylphenyl)glycinamide, PHOSPHATE ION, ...
著者Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-09-16
公開日2020-09-30
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.235 Å)
主引用文献Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
5SAA
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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z319891284
分子名称: 3-[(2S)-1-(methanesulfonyl)pyrrolidin-2-yl]-5-methyl-1,2-oxazole, CITRIC ACID, Uridylate-specific endoribonuclease
著者Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G.
登録日2021-05-19
公開日2021-06-09
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.239 Å)
主引用文献Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
7GKD
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BU of 7gkd 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 ALP-UNI-8d415491-3 (Mpro-P0850)
分子名称: (4R)-6,7-dichloro-N-(2,7-naphthyridin-4-yl)-1,2,3,4-tetrahydroquinoline-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 (2.243 Å)
主引用文献Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
6WRZ
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Crystal Structure of Nsp16-Nsp10 Heterodimer from SARS-CoV-2 with 7-methyl-GpppA and S-adenosyl-L-homocysteine in the Active Site and Sulfates in the mRNA Binding Groove.
分子名称: 2'-O-methyltransferase, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ...
著者Minasov, G, Shuvalova, L, Rosas-Lemus, M, Brunzelle, J.S, Kiryukhina, O, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-04-30
公開日2020-05-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design.
Sci.Signal., 13, 2020
7COM
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Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121)
分子名称: 3C-like proteinase, boceprevir (bound form)
著者Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Liu, J.M, Zhou, Y.L, Chen, P, Yang, S.Y, Lei, J.
登録日2020-08-04
公開日2020-08-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model.
Science, 371, 2021
7VK6
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BU of 7vk6 by Molmil
Crystal Structure of SARS-CoV-2 Mpro at 2.25 A resolution-13
分子名称: 3C-like proteinase
著者DeMirci, H, Yuksel, B.
登録日2021-09-29
公開日2022-01-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography
Crystals, 11, 2021
7RN0
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Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-57-3R
分子名称: (2R)-2-{acetyl[4-(1H-pyrrol-1-yl)phenyl]amino}-N-[(1S)-1-phenylethyl]-2-(pyridin-3-yl)acetamide, 3C-like proteinase, GLYCEROL
著者Sacco, M, Chen, Y.
登録日2021-07-28
公開日2021-08-11
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Discovery of Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity.
J.Am.Chem.Soc., 143, 2021
5SKY
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BU of 5sky by Molmil
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z466628048
分子名称: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ...
著者Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A.
登録日2022-03-03
公開日2022-03-16
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献PanDDA analysis group deposition
To Be Published
8U2X
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BU of 8u2x by Molmil
Crystal Structure of NendoU (Uridylate-specific endoribonuclease, nsp15) from Betacoronavirus SARS-CoV-2 (H235A mutant)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Uridylate-specific endoribonuclease nsp15
著者Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2023-09-06
公開日2023-09-13
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Crystal Structure of NendoU (Uridylate-specific endoribonuclease, nsp15) from Betacoronavirus SARS-CoV-2 (H235A mutant)
To be published
8H4Y
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Crystal Structure of SARS-CoV-2 Main Protease (Mpro) F140L Mutant in Complex with Inhibitor Nirmatrelvir
分子名称: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
著者Lin, M, Liu, X.
登録日2022-10-11
公開日2023-10-11
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
6XKM
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Room Temperature Structure of SARS-CoV-2 NSP10/NSP16 Methyltransferase in a Complex with SAM Determined by Fixed-Target Serial Crystallography
分子名称: 2'-O-methyltransferase, CHLORIDE ION, Non-structural protein 10, ...
著者Wilamowski, M, Sherrell, D.A, Minasov, G, Kim, Y, Shuvalova, L, Lavens, A, Chard, R, Rosas-Lemus, M, Maltseva, N, Jedrzejczak, R, Michalska, K, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-06-26
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献2'-O methylation of RNA cap in SARS-CoV-2 captured by serial crystallography.
Proc.Natl.Acad.Sci.USA, 118, 2021
7JHE
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Room Temperature Structure of SARS-CoV-2 Nsp10/Nsp16 Methyltransferase in a Complex with 2'-O-methylated m7GpppA Cap-1 and SAH Determined by Fixed-Target Serial Crystallography
分子名称: 2'-O-methyltransferase, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-ADENOSINE, ...
著者Wilamowski, M, Sherrell, D.A, Minasov, G, Kim, Y, Shuvalova, L, Lavens, A, Chard, R, Rosas-Lemus, M, Maltseva, N, Jedrzejczak, R, Michalska, K, Satchell, K.J.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2020-07-20
公開日2020-08-26
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献2'-O methylation of RNA cap in SARS-CoV-2 captured by serial crystallography.
Proc.Natl.Acad.Sci.USA, 118, 2021
7PZQ
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Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE
著者Schubert, R, Reinke, P, Galchenkova, M, Oberthuer, D, Murillo, G.E.P, Kim, C, Bean, R, Turk, D, Hinrichs, W, Middendorf, P, Round, A, Schmidt, C, Mills, G, Kirkwood, H, Han, H, Koliyadu, J, Bielecki, J, Gelisio, L, Sikorski, M, Kloos, M, Vakilii, M, Yefanov, O.N, Vagovic, P, de-Wijn, R, Letrun, R, Guenther, S, White, T.A, Sato, T, Srinivasan, V, Kim, Y, Chretien, A, Han, S, Brognaro, H, Maracke, J, Knoska, J, Seychell, B.C, Brings, L, Norton-Baker, B, Geng, T, Dore, A.S, Uetrecht, C, Redecke, L, Beck, T, Lorenzen, K, Betzel, C, Mancuso, A.P, Bajt, S, Chapman, H.N, Meents, A, Lane, T.J.
登録日2021-10-13
公開日2023-01-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation
To Be Published
7QT7
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Room temperature In-situ SARS-CoV-2 MPRO with bound Z4439011520
分子名称: 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
著者Horrell, S, Gildae, R.J, Axford, D, Owen, C.D, Lukacik, P, Strain-Damerell, C, Owen, R.L, Walsh, M.A.
登録日2022-01-14
公開日2022-05-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献xia2.multiplex: a multi-crystal data-analysis pipeline.
Acta Crystallogr D Struct Biol, 78, 2022

222415

件を2024-07-10に公開中

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