6BHJ
 
 | | 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
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6O9E
 | | 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
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5M2F
 | | 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
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7KWU
 | | 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
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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 | | 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
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8VUB
 | | Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5e2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide, MAGNESIUM ION, ... | | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | | Deposit date: | 2024-01-29 | | Release date: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Diarylpyrimidine-evolved HIV-1 non-nucleoside reverse transcriptase inhibitors show improved resistance and pharmacokinetic profiles against highly drug-resistant strains
To Be Published
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8VU9
 | | Crystal structure of wild-type HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5i3 | | Descriptor: | (2E)-3-[4-({2-[(1-{[4-(methanesulfonyl)phenyl]methyl}piperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-4-yl}oxy)-3,5-dimethylphenyl]prop-2-enenitrile, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | | Deposit date: | 2024-01-29 | | Release date: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Diarylpyrimidine-evolved HIV-1 non-nucleoside reverse transcriptase inhibitors show improved resistance and pharmacokinetic profiles against highly drug-resistant strains
To Be Published
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8VUM
 | | Crystal structure of GH9 (K101P, K103N, V108I) HIV-1 reverse transcriptase in complex with non-nucleoside inhibitor 5e2 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dimethoxyquinazolin-2-yl]amino}piperidin-1-yl)methyl]benzamide, DIMETHYL SULFOXIDE, ... | | Authors: | Rumrill, S, Ruiz, F.X, Arnold, E. | | Deposit date: | 2024-01-29 | | Release date: | 2025-04-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Diarylpyrimidine-evolved HIV-1 non-nucleoside reverse transcriptase inhibitors show improved resistance and pharmacokinetic profiles against highly drug-resistant strains
To Be Published
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5HBF
 | | Crystal structure of human full-length chitotriosidase (CHIT1) | | Descriptor: | Chitotriosidase-1, GLYCEROL | | Authors: | Fadel, F, Zhao, Y, Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | | Deposit date: | 2015-12-31 | | Release date: | 2016-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | X-Ray Crystal Structure of the Full Length Human Chitotriosidase (CHIT1) Reveals Features of Its Chitin Binding Domain.
Plos One, 11, 2016
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1ZUA
 | | 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
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4QXI
 | | 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
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7SJX
 | | Cryo-EM Structure of the PR-RT components of the HIV-1 Pol Polyprotein | | Descriptor: | Gag-Pol polyprotein | | Authors: | Lyumkis, D, Passos, D, Arnold, E, Harrison, J.J.E.K, Ruiz, F.X. | | Deposit date: | 2021-10-19 | | Release date: | 2022-07-27 | | Last modified: | 2023-08-16 | | Method: | ELECTRON MICROSCOPY (8.2 Å) | | Cite: | Cryo-EM structure of the HIV-1 Pol polyprotein provides insights into virion maturation.
Sci Adv, 8, 2022
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4LB3
 | | Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2-fluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-20 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LB4
 | | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-20 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LBS
 | | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,6-difluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-21 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.76 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LAU
 | | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-20 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.843 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LBR
 | | Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(2,6-difluoro-4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-21 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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4LAZ
 | | Crystal structure of human AR complexed with NADP+ and {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-chloro-2-[(4-iodobenzyl)carbamoyl]phenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-20 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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9DNU
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13296 | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide, ACETATE ION, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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9DOI
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13306 | | Descriptor: | 2-methyl-N-{(1S)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}benzamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-19 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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9DO1
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13307 | | Descriptor: | 2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}benzamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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9DO3
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13317 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide, ACETATE ION, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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9DNV
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun13308 | | Descriptor: | 2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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9DO5
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12665 | | Descriptor: | 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Ansari, A, Jadhav, P, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2024-09-18 | | Release date: | 2025-01-22 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Design of quinoline SARS-CoV-2 papain-like protease inhibitors as oral antiviral drug candidates.
Nat Commun, 16, 2025
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9D2K
 | | SARS-CoV-2 Papain-like Protease (PLpro) complex with covalent inhibitor Jun13567 | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide, CHLORIDE ION, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2024-08-08 | | Release date: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-Based Design of Covalent SARS-CoV-2 Papain-like Protease Inhibitors.
J.Med.Chem., 67, 2024
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