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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
Descriptor: 5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile, AMMONIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Ruiz, F.X, Hoang, A, Das, K, Arnold, E.
Deposit date:2019-03-13
Release date:2019-10-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
Descriptor: 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, ...
Authors: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.
Deposit date:2016-10-12
Release date:2017-02-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.503 Å)
Cite:Structural basis for the inhibition of AKR1B10 by the C3 brominated TTNPB derivative UVI2008.
Chem. Biol. Interact., 276, 2017
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
Descriptor: 38-MER RNA-DNA Aptamer, GLYCEROL, HIV-1 REVERSE TRANSCRIPTASE P51 subunit, ...
Authors:Ruiz, F.X, Miller, M.T, Tuske, S, Das, K, Arnold, E.
Deposit date:2017-10-30
Release date:2018-10-31
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Integrative Structural Biology Studies of HIV-1 Reverse Transcriptase Binding to a High-Affinity DNA Aptamer
Curr Res Struct Biol, 2020
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
Descriptor: 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ...
Authors:Ruiz, F.X, Pilch, A, Arnold, E.
Deposit date:2019-10-06
Release date:2020-02-05
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.23 Å)
Cite: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
7KWU
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BU of 7kwu by Molmil
Crystal Structure of HIV-1 RT in Complex with 16c (K07-15)
Descriptor: 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, ...
Authors:Ruiz, F.X, Arnold, E.
Deposit date:2020-12-02
Release date:2021-03-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:2,4,5-Trisubstituted Pyrimidines as Potent HIV-1 NNRTIs: Rational Design, Synthesis, Activity Evaluation, and Crystallographic Studies.
J.Med.Chem., 64, 2021
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
Descriptor: 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, ...
Authors:Hoang, A, Ruiz, F.X, Arnold, E.
Deposit date:2021-02-17
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
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
Descriptor: 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CALCIUM ION, DNA/RNA (38-MER), ...
Authors:Hoang, A, Ruiz, F.X, Arnold, E.
Deposit date:2021-02-16
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.14 Å)
Cite: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
Descriptor: 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, ...
Authors:Hoang, A, Ruiz, F.X, Arnold, E.
Deposit date:2021-02-18
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite: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
Descriptor: CALCIUM ION, DNA/RNA (38-MER), GLYCEROL, ...
Authors:Hoang, A, Ruiz, F.X, Arnold, E.
Deposit date:2021-02-16
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (3.05 Å)
Cite: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
Descriptor: AMMONIUM ION, CALCIUM ION, DNA/RNA (38-MER), ...
Authors:Hoang, A, Ruiz, F.X, Arnold, E.
Deposit date:2021-02-17
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structural basis of HIV inhibition by L-nucleosides: Opportunities for drug development and repurposing.
Drug Discov Today, 27, 2022
4XZH
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BU of 4xzh by Molmil
Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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
Descriptor: 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
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.45 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
4XZM
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BU of 4xzm by Molmil
Crystal structure of the methylated wild-type AKR1B10 holoenzyme
Descriptor: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A.
Deposit date:2015-02-04
Release date:2015-11-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10.
Chemmedchem, 10, 2015
4QXI
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BU of 4qxi by Molmil
Crystal structure of human AR complexed with NADP+ and AK198
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Authors:Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Hobza, P, Podjarny, A.D.
Deposit date:2014-07-21
Release date:2015-07-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (0.867 Å)
Cite:The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Acs Chem.Biol., 10, 2015
5OUJ
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BU of 5ouj by Molmil
Crystal structure of human AKR1B1 complexed with NADP+ and compound 39
Descriptor: 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
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A.
Deposit date:2017-08-24
Release date:2018-05-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.96 Å)
Cite: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
5OUK
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BU of 5ouk by Molmil
Crystal structure of human AKR1B1 complexed with NADP+ and compound 41
Descriptor: 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
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A.
Deposit date:2017-08-24
Release date:2018-05-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.959 Å)
Cite: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
5OU0
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BU of 5ou0 by Molmil
Crystal structure of human AKR1B1 complexed with NADP+ and compound 37
Descriptor: 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A.
Deposit date:2017-08-23
Release date:2018-05-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (0.94 Å)
Cite: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
1ZUA
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BU of 1zua by Molmil
Crystal Structure Of AKR1B10 Complexed With NADP+ And Tolrestat
Descriptor: Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TOLRESTAT
Authors:Gallego, O, Ruiz, F.X, Ardevol, A, Dominguez, M, Alvarez, R, de Lera, A.R, Rovira, C, Farres, J, Fita, I, Pares, X.
Deposit date:2005-05-30
Release date:2006-11-07
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Structural basis for the high all-trans-retinaldehyde reductase activity of the tumor marker AKR1B10.
Proc.Natl.Acad.Sci.USA, 104, 2007
4WK9
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BU of 4wk9 by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (0.3mM) at 1.10 A resolution
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1
Authors:Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A.
Deposit date:2014-10-02
Release date:2015-07-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.102 Å)
Cite: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
4WJX
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BU of 4wjx by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain at 1.0 A resolution
Descriptor: Chitotriosidase-1, L(+)-TARTARIC ACID
Authors:Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A.
Deposit date:2014-10-01
Release date:2015-07-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1 Å)
Cite: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
4WKH
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BU of 4wkh by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (1mM) at 1.05 A resolution
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1
Authors:Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A.
Deposit date:2014-10-02
Release date:2015-07-08
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.05 Å)
Cite: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
4WEV
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BU of 4wev by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and sulindac
Descriptor: 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
Authors:Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Crespo, I, Porte, S, Pares, X, Farres, J, Podjarny, A.
Deposit date:2014-09-11
Release date:2015-01-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.453 Å)
Cite:Structural analysis of sulindac as an inhibitor of aldose reductase and AKR1B10.
Chem.Biol.Interact., 234, 2015
4WKF
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BU of 4wkf by Molmil
Crystal structure of human chitotriosidase-1 catalytic domain in complex with chitobiose (2.5mM) at 1.10 A resolution
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Chitotriosidase-1
Authors:Fadel, F, Zhao, Y, Cachau, R, Cousido-Siah, A, Ruiz, F.X, Harlos, K, Howard, E, Mitschler, A, Podjarny, A.
Deposit date:2014-10-02
Release date:2015-07-08
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.101 Å)
Cite: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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