3LG4
| Staphylococcus aureus V31Y, F92I mutant dihydrofolate reductase complexed with NADPH and 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine | 分子名称: | 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Frey, K.M, Anderson, A.C. | 登録日 | 2010-07-08 | 公開日 | 2010-07-28 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | Predicting resistance mutations using protein design algorithms. Proc.Natl.Acad.Sci.USA, 107, 2010
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4WE1
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600) | 分子名称: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, Gag-Pol polyprotein, MAGNESIUM ION, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-09-09 | 公開日 | 2014-12-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.491 Å) | 主引用文献 | Picomolar Inhibitors of HIV-1 Reverse Transcriptase: Design and Crystallography of Naphthyl Phenyl Ethers. Acs Med.Chem.Lett., 5, 2014
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3I8A
| Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B) | 分子名称: | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Frey, K.M, Lombardo, M.N, Anderson, A.C. | 登録日 | 2009-07-09 | 公開日 | 2010-02-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Towards the understanding of resistance mechanisms in clinically isolated trimethoprim-resistant, methicillin-resistant Staphylococcus aureus dihydrofolate reductase. J.Struct.Biol., 170, 2010
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5C24
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 7-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-6,8-dimethylindolizine-2-carbonitrile (JLJ605), a non-nucleoside inhibitor | 分子名称: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7-dimethylindolizine-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2015-06-15 | 公開日 | 2015-07-29 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 25, 2015
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5C42
| Crystal Structure of HIV-1 Reverse Transcriptase (K101P) Variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | 分子名称: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 Reverse Transcriptase, p51 subunit, ... | 著者 | Frey, K.M, Gray, W.T, Anderson, K.S. | 登録日 | 2015-06-17 | 公開日 | 2015-11-11 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance. Acs Med.Chem.Lett., 6, 2015
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4MFB
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | 分子名称: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2013-08-27 | 公開日 | 2013-11-06 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.88 Å) | 主引用文献 | Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group. J.Am.Chem.Soc., 135, 2013
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4LSL
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor | 分子名称: | (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2013-07-22 | 公開日 | 2013-12-25 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | 主引用文献 | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase. Chem.Biol.Drug Des., 83, 2014
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4H4M
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Reverse transcriptase/ribonuclease H, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2012-09-17 | 公開日 | 2012-12-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design. J.Am.Chem.Soc., 134, 2012
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3SH2
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3SGY
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7SO1
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | 分子名称: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase p66, p51 RT | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2021-10-28 | 公開日 | 2022-03-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.727 Å) | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Front Mol Biosci, 9, 2022
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7SNP
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-(2-morpholinoethoxy)phenoxy)phenyl)acrylonitrile (JLJ530) | 分子名称: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase p66, p51 RT | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2021-10-28 | 公開日 | 2022-03-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Front Mol Biosci, 9, 2022
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7SO3
| Crystal Structure of HIV-1 Reverse Transcriptase K103N/Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | 分子名称: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2021-10-29 | 公開日 | 2022-03-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.767 Å) | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Front Mol Biosci, 9, 2022
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7SNZ
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((2-((4-cyanophenyl)amino)pyrimidin-4-yl)amino)-5,7-dimethylindolizine-2-carbonitrile (JLJ604) | 分子名称: | (4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile, 1,4-DIAMINOBUTANE, MAGNESIUM ION, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2021-10-28 | 公開日 | 2022-03-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.368 Å) | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Front Mol Biosci, 9, 2022
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7SO2
| Crystal Structure of HIV-1 Reverse Transcriptase Y181C Variant in Complex with (E)-4-((4-((4-(2-cyanovinyl)-2,6-dimethylphenyl)amino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ564) | 分子名称: | 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2021-10-29 | 公開日 | 2022-03-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3.089 Å) | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Front Mol Biosci, 9, 2022
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4RW4
| Crystal Structure of HIV-1 Reverse Transcriptase (K103N,Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.674 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW8
| Crystal Structure of HIV-1 Reverse Transcriptase in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor' | 分子名称: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.878 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW9
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.986 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW6
| Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) variant in complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.631 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4RW7
| Crystal Structure of HIV-1 Reverse Transcriptase (K103N, Y181C) variant in complex with (E)-3-(3-chloro-5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ532), a non-nucleoside inhibitor | 分子名称: | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2014-12-01 | 公開日 | 2015-04-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3.014 Å) | 主引用文献 | Structure-Based Evaluation of Non-nucleoside Inhibitors with Improved Potency and Solubility That Target HIV Reverse Transcriptase Variants. J.Med.Chem., 58, 2015
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4H4O
| Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor | 分子名称: | (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, Exoribonuclease H, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2012-09-17 | 公開日 | 2012-12-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design. J.Am.Chem.Soc., 134, 2012
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4KKO
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor | 分子名称: | 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | 著者 | Frey, K.M, Anderson, K.S. | 登録日 | 2013-05-06 | 公開日 | 2013-08-14 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
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8E4F
| Crystal structure of dihydrofolate reductase (DHFR) from the filarial nematode W. bancrofti in complex with NADPH and folate | 分子名称: | Dihydrofolate reductase, FOLIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Lange, K, Frey, K.M, Goodey, N.M. | 登録日 | 2022-08-18 | 公開日 | 2023-05-10 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | 主引用文献 | Crystal structure of dihydrofolate reductase from the filarial nematode W. bancrofti in complex with NADPH and folate. Plos Negl Trop Dis, 17, 2023
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5C25
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 6-((4-((4-cyanophenyl)amino)-1,3,5-triazin-2-yl)amino)-5,7-dimethyl-2-naphthonitrile (JLJ639), a Non-nucleoside Inhibitor | 分子名称: | 6-({4-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}amino)-5,7- dimethyl-2-naphthonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | 著者 | Chan, A.H, Frey, K.M, Anderson, K.S. | 登録日 | 2015-06-15 | 公開日 | 2015-07-29 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.841 Å) | 主引用文献 | Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 25, 2015
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2KGK
| Solution structure of Bacillus anthracis dihydrofolate reductase | 分子名称: | 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Deshmukh, L, Vinogradova, O, Beierlein, J.M, Frey, K.M, Anderson, A.C. | 登録日 | 2009-03-12 | 公開日 | 2009-05-12 | 最終更新日 | 2024-05-22 | 実験手法 | SOLUTION NMR | 主引用文献 | The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors. Biochemistry, 48, 2009
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