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3DG8
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BU of 3dg8 by Molmil
Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
3DGA
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BU of 3dga by Molmil
Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
2OTL
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BU of 2otl by Molmil
Girodazole bound to the large subunit of Haloarcula marismortui
分子名称: 23S ribosomal RNA, 50S ribosomal protein L10E, 50S ribosomal protein L10e, ...
著者Blaha, G, Schroeder, S.J, Tirado-Rives, J.
登録日2007-02-08
公開日2007-04-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The Structures of Antibiotics Bound to the E Site Region of the 50 S Ribosomal Subunit of Haloarcula marismortui: 13-Deoxytedanolide and Girodazole.
J.Mol.Biol., 367, 2007
2OTJ
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13-deoxytedanolide bound to the large subunit of Haloarcula marismortui
分子名称: 13-DEOXYTEDANOLIDE, 23S ribosomal RNA, 50S ribosomal protein L10E, ...
著者Blaha, G, Schroeder, S.J, Tirado-Rives, J.
登録日2007-02-08
公開日2007-04-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献The Structures of Antibiotics Bound to the E Site Region of the 50 S Ribosomal Subunit of Haloarcula marismortui: 13-Deoxytedanolide and Girodazole.
J.Mol.Biol., 367, 2007
6XJK
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BU of 6xjk by Molmil
JAK2 JH2 in complex with JAK067
分子名称: 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2
著者Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L.
登録日2020-06-24
公開日2020-11-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.023508 Å)
主引用文献Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms.
J Chem Theory Comput, 16, 2020
7N44
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BU of 7n44 by Molmil
Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13)
分子名称: 3C-like proteinase, 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
著者Reilly, R.A, Zhang, C.H, Deshmukh, M.G, Ippolito, J.A, Hollander, K, Jorgensen, W.L, Anderson, K.S.
登録日2021-06-03
公開日2021-07-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.
Acs Med.Chem.Lett., 12, 2021
6PF9
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BU of 6pf9 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid.
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PF8
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BU of 6pf8 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-chlorobenzoic acid
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.533 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PF6
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BU of 6pf6 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzene-1,4-dicarboxylic acid, Thymidylate synthase,Thymidylate synthase
著者Czyzyk, D.L, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.502 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFG
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BU of 6pfg by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-carbamoylbenzoic acid.
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.706 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFC
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BU of 6pfc by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid
分子名称: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.689 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PF5
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BU of 6pf5 by Molmil
Crystal structure of human thymidylate synthase Delta (7-29) in complex with dUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase, [2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFF
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BU of 6pff by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanobenzoic acid.
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-cyanobenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.982 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6B2C
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BU of 6b2c by Molmil
Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (4b)
分子名称: Macrophage migration inhibitory factor, SULFATE ION, {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid
著者Krimmer, S.G, Robertson, M.J, Jorgensen, W.L.
登録日2017-09-19
公開日2018-01-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
ACS Med Chem Lett, 8, 2017
6B1C
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Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a)
分子名称: 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, Macrophage migration inhibitory factor, SULFATE ION
著者Krimmer, S.G, Robertson, M.J, Jorgensen, W.L.
登録日2017-09-18
公開日2018-01-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.163 Å)
主引用文献Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
ACS Med Chem Lett, 8, 2017
6B1K
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Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a)
分子名称: 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, GLYCEROL, Macrophage migration inhibitory factor, ...
著者Krimmer, S.G, Robertson, M.J, Jorgensen, W.L.
登録日2017-09-18
公開日2018-01-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.
ACS Med Chem Lett, 8, 2017
7L12
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CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14
分子名称: (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L14
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CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26
分子名称: 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L13
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CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21
分子名称: (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L10
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CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4
分子名称: 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-13
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L11
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BU of 7l11 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5
分子名称: 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
6PF7
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BU of 6pf7 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)benzoic acid
分子名称: 2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.795 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFB
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BU of 6pfb by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 3-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)propanoic acid.
分子名称: 3-[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)phenyl]propanoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.089 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFA
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BU of 6pfa by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-((4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)methyl)benzoic acid.
分子名称: 2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019
6PFI
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BU of 6pfi by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 3-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-(carboxymethyl)benzoic acid.
分子名称: 3-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-(carboxymethyl)benzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ...
著者Czyzyk, D.J, Anderson, K.S, Jorgensen, W.L, Valhondo, M.
登録日2019-06-21
公開日2019-10-02
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Eur.J.Med.Chem., 183, 2019

 

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