1MKP
 
 | | CRYSTAL STRUCTURE OF PYST1 (MKP3) | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, PYST1 | | 著者 | Stewart, A.E, Dowd, S, Keyse, S, Mcdonald, N.Q. | | 登録日 | 1998-07-11 | | 公開日 | 1999-07-22 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Crystal structure of the MAPK phosphatase Pyst1 catalytic domain and implications for regulated activation.
Nat.Struct.Biol., 6, 1999
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6B3W
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | 分子名称: | 5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit,Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | 著者 | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | 登録日 | 2017-09-25 | | 公開日 | 2017-12-27 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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7RFR
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.626 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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7RFU
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.498 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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7RFW
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 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 | | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2022-01-05 | | 実験手法 | X-RAY DIFFRACTION (1.729 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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7RFS
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 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 | | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2022-01-05 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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8VQ4
 | | CDK2-CyclinE1 in complex with allosteric inhibitor I-125A. | | 分子名称: | (8R)-6-(1-benzyl-1H-pyrazole-4-carbonyl)-N-[(2S,3R)-3-(2-cyclohexylethoxy)-1-(methylamino)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | 著者 | Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B. | | 登録日 | 2024-01-17 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | An allosteric cyclin E-CDK2 site mapped by paralog hopping with covalent probes.
Nat.Chem.Biol., 2024
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8VQ3
 | | CDK2-CyclinE1 in complex with allosteric inhibitor I-198. | | 分子名称: | (8R)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-(morpholin-4-yl)-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropane-1-carbonyl]-6-(1,3-thiazole-5-carbonyl)-2,6-diazaspiro[3.4]octane-8-carboxamide, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | 著者 | Hirschi, M, Johnson, E, Zhang, Y, Liu, Z, Brodsky, O, Won, S.J, Nagata, A, Petroski, M.D, Majmudar, J.D, Niessen, S, VanArsdale, T, Gilbert, A.M, Hayward, M.M, Stewart, A.E, Nager, A.R, Melillo, B, Cravatt, B. | | 登録日 | 2024-01-17 | | 公開日 | 2024-01-31 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | An allosteric cyclin E-CDK2 site mapped by paralog hopping with covalent probes.
Nat.Chem.Biol., 2024
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7U29
 | | Structure of SARS-CoV-2 Mpro mutant (K90R) in complex with Nirmatrelvir (PF-07321332) | | 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 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2022-02-23 | | 公開日 | 2022-03-09 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.088 Å) | | 主引用文献 | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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7U28
 | | Structure of SARS-CoV-2 Mpro Lambda (G15S) in complex with Nirmatrelvir (PF-07321332) | | 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 | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | | 登録日 | 2022-02-23 | | 公開日 | 2022-03-09 | | 最終更新日 | 2022-06-15 | | 実験手法 | X-RAY DIFFRACTION (1.679 Å) | | 主引用文献 | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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4W2R
 | | Structure of Hs/AcPRC2 in complex with 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | | 分子名称: | 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-[(R)-methoxy(oxetan-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one, Enhancer of zeste 2 polycomb repressive complex 2 subunit, Polycomb protein EED, ... | | 著者 | Gajiwala, K.S, Brooun, A, Liu, W, Deng, Y, Stewart, A.E. | | 登録日 | 2017-09-25 | | 公開日 | 2017-12-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | Optimization of Orally Bioavailable Enhancer of Zeste Homolog 2 (EZH2) Inhibitors Using Ligand and Property-Based Design Strategies: Identification of Development Candidate (R)-5,8-Dichloro-7-(methoxy(oxetan-3-yl)methyl)-2-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3,4-dihydroisoquinolin-1(2H)-one (PF-06821497).
J. Med. Chem., 61, 2018
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6WF5
 | | Crystal structure of human Naa50 in complex with a truncated cofactor derived inhibitor (compound 2) | | 分子名称: | (2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide, ACE-MET-LEU-GLY-PRO-NH2, N-alpha-acetyltransferase 50 | | 著者 | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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6WFG
 | | Crystal structure of human Naa50 in complex with an inhibitor (compound 3) identified using DNA encoded library technology | | 分子名称: | (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | | 著者 | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | | 主引用文献 | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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6WFO
 | | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4b) identified using DNA encoded library technology | | 分子名称: | (4S)-1-methyl-N-{(3S,5R)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | | 著者 | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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6WF3
 | | Crystal structure of human Naa50 in complex with a cofactor derived inhibitor (compound 1) | | 分子名称: | ACE-MET-LEU-GLY-PRO-NH2, COENZYME A, N-alpha-acetyltransferase 50 | | 著者 | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.291 Å) | | 主引用文献 | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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6WFN
 | | Crystal structure of human Naa50 in complex with AcCoA and an inhibitor (compound 4a) identified using DNA encoded library technology | | 分子名称: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, ACETYL COENZYME *A, N-alpha-acetyltransferase 50 | | 著者 | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-01 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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6WFK
 | | Crystal structure of human Naa50 in complex with CoA and an inhibitor (compound 4a) identified using DNA encoded library technology | | 分子名称: | (4S)-1-methyl-N-{(3S,5S)-5-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1-[4-(1H-tetrazol-5-yl)benzene-1-carbonyl]pyrrolidin-3-yl}-2,6-dioxohexahydropyrimidine-4-carboxamide, COENZYME A, N-alpha-acetyltransferase 50 | | 著者 | Greasley, S.E, Feng, J, Deng, Y.-L, Stewart, A.E. | | 登録日 | 2020-04-03 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Characterization of SpecificN-alpha-Acetyltransferase 50 (Naa50) Inhibitors Identified Using a DNA Encoded Library.
Acs Med.Chem.Lett., 11, 2020
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7TLL
 | | Structure of SARS-CoV-2 Mpro Omicron P132H in complex with Nirmatrelvir (PF-07321332) | | 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 | Greasley, S.E, Ferre, R.A, Plotnikova, O, Liu, W, Stewart, A.E. | | 登録日 | 2022-01-18 | | 公開日 | 2022-01-26 | | 最終更新日 | 2022-06-15 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Structural basis for the in vitro efficacy of nirmatrelvir against SARS-CoV-2 variants.
J.Biol.Chem., 298, 2022
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5UGH
 | | Crystal structure of Mat2a bound to the allosteric inhibitor PF-02929366 | | 分子名称: | 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine, S-adenosylmethionine synthase isoform type-2 | | 著者 | Kaiser, S.E, Feng, J, Stewart, A.E. | | 登録日 | 2017-01-08 | | 公開日 | 2017-05-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.062 Å) | | 主引用文献 | Targeting S-adenosylmethionine biosynthesis with a novel allosteric inhibitor of Mat2A.
Nat. Chem. Biol., 13, 2017
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9AUK
 | | Structure of SARS-CoV-2 Mpro mutant (A173V) in complex with Nirmatrelvir (PF-07321332) | | 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 | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2024-02-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUO
 | | Structure of SARS-CoV-2 Mpro mutant (L50F,T304I) | | 分子名称: | 3C-like proteinase nsp5 | | 著者 | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2024-02-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.423 Å) | | 主引用文献 | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUN
 | | Structure of SARS-CoV-2 Mpro mutant (T21I,T304I) | | 分子名称: | 3C-like proteinase nsp5 | | 著者 | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2024-02-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUL
 | | Structure of SARS-CoV-2 Mpro mutant (A173V,T304I)) in complex with Nirmatrelvir (PF-07321332) | | 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 | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2024-02-29 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.421 Å) | | 主引用文献 | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUJ
 | | Structure of SARS-CoV-2 Mpro mutant (S144A) in complex with Nirmatrelvir (PF-07321332) | | 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 | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2024-02-29 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.486 Å) | | 主引用文献 | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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9AUM
 | | Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) in complex with Nirmatrelvir (PF-07321332) | | 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 | Gajiwala, K.S, Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2024-02-29 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.539 Å) | | 主引用文献 | In vitro selection and analysis of SARS-CoV-2 nirmatrelvir resistance mutations contributing to clinical virus resistance surveillance.
Sci Adv, 10, 2024
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