6O9E
 
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA and INDOPY-1 | | 分子名称: | 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Ruiz, F.X, Hoang, A, Das, K, Arnold, E. | | 登録日 | 2019-03-13 | | 公開日 | 2019-10-23 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural Basis of HIV-1 Inhibition by Nucleotide-Competing Reverse Transcriptase Inhibitor INDOPY-1.
J.Med.Chem., 62, 2019
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5M2F
 | | Crystal structure of human AKR1B10 complexed with NADP+ and the synthetic retinoid UVI2008 | | 分子名称: | 1,2-ETHANEDIOL, 3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid, Aldo-keto reductase family 1 member B10, ... | | 著者 | Ruiz, F.X, Cousido-Siah, A, Mitschler, A, Porte, S, Alvarez, S, Dominguez, M, Alvarez, R, de Lera, A.R, Pares, X, Farres, J, Podjarny, A. | | 登録日 | 2016-10-12 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.503 Å) | | 主引用文献 | Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008.
Chem. Biol. Interact., 276, 2017
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6BHJ
 | | Structure of HIV-1 Reverse Transcriptase Bound to a 38-mer Hairpin Template-Primer RNA-DNA Aptamer | | 分子名称: | 38-MER RNA-DNA Aptamer, GLYCEROL, HIV-1 REVERSE TRANSCRIPTASE P51 subunit, ... | | 著者 | Ruiz, F.X, Miller, M.T, Tuske, S, Das, K, Arnold, E. | | 登録日 | 2017-10-30 | | 公開日 | 2018-10-31 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | Integrative Structural Biology Studies of HIV-1 Reverse Transcriptase Binding to a High-Affinity DNA Aptamer
Curr Res Struct Biol, 2020
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6UL5
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | | 著者 | Ruiz, F.X, Pilch, A, Arnold, E. | | 登録日 | 2019-10-06 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
J.Med.Chem., 63, 2020
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7KWU
 | | Crystal Structure of HIV-1 RT in Complex with 16c (K07-15) | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-5-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide, MAGNESIUM ION, ... | | 著者 | Ruiz, F.X, Arnold, E. | | 登録日 | 2020-12-02 | | 公開日 | 2021-03-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | 2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 NNRTIs: Rational Design, Synthesis, Activity Evaluation, and Crystallographic Studies.
J.Med.Chem., 64, 2021
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4XZH
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048 | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | 登録日 | 2015-02-04 | | 公開日 | 2015-11-18 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZI
 | | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049 | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | 登録日 | 2015-02-04 | | 公開日 | 2015-11-18 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZN
 | | Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | 登録日 | 2015-02-04 | | 公開日 | 2015-11-18 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZL
 | | Crystal structure of human AKR1B10 complexed with NADP+ and JF0049 | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | | 登録日 | 2015-02-04 | | 公開日 | 2015-11-18 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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4XZM
 | | Crystal structure of the methylated wild-type AKR1B10 holoenzyme | | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | 登録日 | 2015-02-04 | | 公開日 | 2015-11-18 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
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7LRX
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dCTP, and CA(2+) ion | | 分子名称: | 4-amino-1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one, AMMONIUM ION, CALCIUM ION, ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-17 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7LRM
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, dCTP, and CA(2+) ion | | 分子名称: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA/RNA (38-MER), ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-16 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.14 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7LSK
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, L-dTTP, and CA(2+) ion | | 分子名称: | 1-{2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-L-erythro-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione, AMMONIUM ION, CALCIUM ION, ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-18 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7LRI
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, dTTP, and CA(2+) ion | | 分子名称: | CALCIUM ION, DNA/RNA (38-MER), GLYCEROL, ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-16 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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7LRY
 | | Structure of HIV-1 Reverse Transcriptase in complex with DNA, (-)FTC-TP, and CA(2+) ion | | 分子名称: | AMMONIUM ION, CALCIUM ION, DNA/RNA (38-MER), ... | | 著者 | Hoang, A, Ruiz, F.X, Arnold, E. | | 登録日 | 2021-02-17 | | 公開日 | 2022-02-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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8FFX
 | | Crystal structure of HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 19980 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Reverse transcriptase/ribonuclease H, ... | | 著者 | Rumrill, S.R, Ruiz, F.X, Arnold, E. | | 登録日 | 2022-12-10 | | 公開日 | 2023-04-26 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | Targeting HIV-1 Reverse Transcriptase Using a Fragment-Based Approach.
Molecules, 28, 2023
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8FE8
 | | Crystal Structure of HIV-1 RT in Complex with the non-nucleoside inhibitor 18b1 | | 分子名称: | 1,2-ETHANEDIOL, 5-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}pyrimidin-2-yl)amino]-2-[4-(methanesulfonyl)piperazin-1-yl]benzonitrile, Reverse transcriptase p51, ... | | 著者 | Rumrill, S, Ruiz, F.X, Arnold, E. | | 登録日 | 2022-12-05 | | 公開日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of diarylpyrimidine derivatives bearing piperazine sulfonyl as potent HIV-1 nonnucleoside reverse transcriptase inhibitors.
Commun Chem, 6, 2023
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4QXI
 | | Crystal structure of human AR complexed with NADP+ and AK198 | | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | 著者 | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Hobza, P, Podjarny, A.D. | | 登録日 | 2014-07-21 | | 公開日 | 2015-07-22 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (0.867 Å) | | 主引用文献 | The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Acs Chem.Biol., 10, 2015
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5OUJ
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 39 | | 分子名称: | 2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | 登録日 | 2017-08-24 | | 公開日 | 2018-05-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.96 Å) | | 主引用文献 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5OUK
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 41 | | 分子名称: | 2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | 登録日 | 2017-08-24 | | 公開日 | 2018-05-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.959 Å) | | 主引用文献 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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5OU0
 | | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | | 分子名称: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | | 登録日 | 2017-08-23 | | 公開日 | 2018-05-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | | 主引用文献 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Eur J Med Chem, 152, 2018
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4WK9
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (0.3mM) at 1.10 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-02 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.102 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4WJX
 | | Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution | | 分子名称: | Chitotriosidase-1, L(+)-TARTARIC ACID | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-01 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM
Acta Crystallogr.,Sect.D, 71, 2015
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4WKH
 | | Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (1mM) at 1.05 A resolution | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1 | | 著者 | Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A. | | 登録日 | 2014-10-02 | | 公開日 | 2015-07-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM.
Acta Crystallogr.,Sect.D, 71, 2015
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4WEV
 | | Crystal structure of human AKR1B10 complexed with NADP+ and sulindac | | 分子名称: | Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid | | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Crespo, I, Porte, S, Pares, X, Farres, J, Podjarny, A. | | 登録日 | 2014-09-11 | | 公開日 | 2015-01-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.453 Å) | | 主引用文献 | Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
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