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6O9E
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BU of 6o9e by Molmil
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
5M2F
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BU of 5m2f by Molmil
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
4XZM
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BU of 4xzm by Molmil
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
6BHJ
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BU of 6bhj by Molmil
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
4XZH
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BU of 4xzh by Molmil
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
4XZL
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BU of 4xzl by Molmil
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
4XZI
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BU of 4xzi by Molmil
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
4XZN
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BU of 4xzn by Molmil
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
7KWU
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BU of 7kwu by Molmil
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
7LRM
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BU of 7lrm by Molmil
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
7LRY
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BU of 7lry by Molmil
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
7LRI
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BU of 7lri by Molmil
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
7LRX
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BU of 7lrx by Molmil
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
7LSK
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BU of 7lsk by Molmil
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
6UL5
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BU of 6ul5 by Molmil
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
1ZUA
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BU of 1zua by Molmil
Crystal Structure Of AKR1B10 Complexed With NADP+ And Tolrestat
分子名称: Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT
著者Gallego, O, Ruiz, F.X, Ardevol, A, Dominguez, M, Alvarez, R, de Lera, A.R, Rovira, C, Farres, J, Fita, I, Pares, X.
登録日2005-05-30
公開日2006-11-07
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10.
Proc.Natl.Acad.Sci.USA, 104, 2007
8UOB
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BU of 8uob by Molmil
SARS-CoV-2 Papain-like protease (PLpro) with Inhibitor Jun12682
分子名称: 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide, CHLORIDE ION, Papain-like protease nsp3, ...
著者Ansari, A, Tan, B, Ruiz, F.X, Wang, J, Arnold, E.
登録日2023-10-19
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
8UUG
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BU of 8uug by Molmil
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12303
分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
著者Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J.
登録日2023-11-01
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
8UUH
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BU of 8uuh by Molmil
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12199
分子名称: 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-{(3M,5P)-3-(1-methyl-1H-pyrazol-4-yl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}ethyl]benzamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J.
登録日2023-11-01
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
8UUW
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BU of 8uuw by Molmil
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12145
分子名称: 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide, ACETATE ION, CHLORIDE ION, ...
著者Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J.
登録日2023-11-02
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
8UUY
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BU of 8uuy by Molmil
SARS-CoV-2 papain-like protease (PLpro) complex with inhibitor Jun12129
分子名称: ACETATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
著者Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J.
登録日2023-11-02
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
8UUU
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BU of 8uuu by Molmil
SARS-Cov-2 papain-like protease (PLpro) with inhibitor Jun12162
分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
著者Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J.
登録日2023-11-02
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
8UVM
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BU of 8uvm by Molmil
SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313
分子名称: CHLORIDE ION, Papain-like protease nsp3, SULFATE ION, ...
著者Ansari, A, Tan, B, Chopra, A, Ruiz, F.X, Arnold, E, Wang, J.
登録日2023-11-03
公開日2024-04-03
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
8UUV
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BU of 8uuv by Molmil
SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12197
分子名称: CHLORIDE ION, N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide, Papain-like protease nsp3, ...
著者Ansari, A, Tan, B, Arnold, E, Ruiz, F.X, Wang, J.
登録日2023-11-02
公開日2024-04-03
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model.
Science, 383, 2024
7SJX
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BU of 7sjx by Molmil
Cryo-EM Structure of the PR-RT components of the HIV-1 Pol Polyprotein
分子名称: Gag-Pol polyprotein
著者Lyumkis, D, Passos, D, Arnold, E, Harrison, J.J.E.K, Ruiz, F.X.
登録日2021-10-19
公開日2022-07-27
最終更新日2023-08-16
実験手法ELECTRON MICROSCOPY (8.2 Å)
主引用文献Cryo-EM structure of the HIV-1 Pol polyprotein provides insights into virion maturation.
Sci Adv, 8, 2022

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