4H80
 
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1HTB
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4L1O
 | | Crystal structure of human ALDH3A1 with inhibitor 1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1H-indole-2,3-dione | | Descriptor: | (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one, ACETATE ION, Aldehyde dehydrogenase, ... | | Authors: | Hurley, T.D, Parajuli, B. | | Deposit date: | 2013-06-03 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of indole-2,3-diones as novel class of inhibitors for ALDH isozymes.
To be Published
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4KYT
 | | The structure of superinhibitory phospholamban bound to the calcium pump SERCA1a | | Descriptor: | Cardiac phospholamban, POTASSIUM ION, SERCA1a, ... | | Authors: | Hurley, T.D, Akin, B.L, Jones, L.R. | | Deposit date: | 2013-05-29 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.833 Å) | | Cite: | The structural basis for phospholamban inhibition of the calcium pump in sarcoplasmic reticulum.
J.Biol.Chem., 288, 2013
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4KWF
 | | Crystal Structure Analysis of ALDH2+ALDiB33 | | Descriptor: | 1,2-ETHANEDIOL, 1-benzyl-1H-indole-2,3-dione, Aldehyde dehydrogenase, ... | | Authors: | Hurley, T.D, Kimble-Hill, A.C. | | Deposit date: | 2013-05-24 | | Release date: | 2014-04-09 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones.
J.Med.Chem., 57, 2014
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4KWG
 | | Crystal Structure Analysis of ALDH2+ALDiB13 | | Descriptor: | 1,2-ETHANEDIOL, 7-bromo-5-methyl-1H-indole-2,3-dione, Aldehyde dehydrogenase, ... | | Authors: | Hurley, T.D, Kimble-Hill, A.C. | | Deposit date: | 2013-05-24 | | Release date: | 2014-04-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones.
J.Med.Chem., 57, 2014
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4L2O
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1AGN
 | | X-RAY STRUCTURE OF HUMAN SIGMA ALCOHOL DEHYDROGENASE | | Descriptor: | ACETATE ION, HUMAN SIGMA ALCOHOL DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Hurley, T.D, Xie, P. | | Deposit date: | 1996-06-04 | | Release date: | 1997-03-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | X-ray structure of human class IV sigmasigma alcohol dehydrogenase. Structural basis for substrate specificity.
J.Biol.Chem., 272, 1997
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5TEI
 | | Structure of human ALDH1A1 with inhibitor CM039 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2016-09-21 | | Release date: | 2017-09-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of human ALDH1A1 with inhibitor CM039
To Be Published
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5UW4
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4WB9
 | | Human ALDH1A1 complexed with NADH | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-09-02 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Development of a high-throughput in vitro assay to identify selective inhibitors for human ALDH1A1.
Chem.Biol.Interact., 234, 2015
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6U77
 | | yGsy2p in complex with small molecule | | Descriptor: | 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol, 6-O-phosphono-alpha-D-glucopyranose, Glycogen [starch] synthase isoform 2 | | Authors: | Tang, B, Hurley, T.D. | | Deposit date: | 2019-08-31 | | Release date: | 2020-03-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and Development of Small-Molecule Inhibitors of Glycogen Synthase.
J.Med.Chem., 63, 2020
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3INL
 | | Human Mitochondrial Aldehyde Dehydrogenase Asian Variant, ALDH2*2, complexed with agonist Alda-1 | | Descriptor: | 1,2-ETHANEDIOL, Aldehyde dehydrogenase, mitochondrial, ... | | Authors: | Perez-Miller, S, Hurley, T.D. | | Deposit date: | 2009-08-12 | | Release date: | 2010-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.862 Å) | | Cite: | Alda-1 is an agonist and chemical chaperone for the common human aldehyde dehydrogenase 2 variant.
Nat.Struct.Mol.Biol., 17, 2010
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3INJ
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3SZ9
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6DUM
 | | ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g) | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, ... | | Authors: | Buchman, C.D, Hurley, T.D. | | Deposit date: | 2018-06-21 | | Release date: | 2019-05-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy.
J.Med.Chem., 61, 2018
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4X4L
 | | Structure of human ALDH1A1 with inhibitor CM037 | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-12-03 | | Release date: | 2015-02-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
J.Med.Chem., 58, 2015
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4WP7
 | | Structure of human ALDH1A1 with inhibitor CM026 | | Descriptor: | 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-10-17 | | Release date: | 2015-02-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
J.Med.Chem., 58, 2015
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4WJ9
 | | Structure of Human apo ALDH1A1 | | Descriptor: | CHLORIDE ION, Retinal dehydrogenase 1, YTTERBIUM (III) ION | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-09-29 | | Release date: | 2014-12-10 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of a high-throughput in vitro assay to identify selective inhibitors for human ALDH1A1.
Chem.Biol.Interact., 234, 2015
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4WPN
 | | Structure of human ALDH1A1 with inhibitor CM053 | | Descriptor: | 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Morgan, C.A, Hurley, T.D. | | Deposit date: | 2014-10-20 | | Release date: | 2015-02-11 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Characterization of Two Distinct Structural Classes of Selective Aldehyde Dehydrogenase 1A1 Inhibitors.
J.Med.Chem., 58, 2015
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3N80
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3N82
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3N81
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3N83
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5L2O
 | | Crystal Structure of ALDH1A1 in complex with BUC22 | | Descriptor: | 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Buchman, C.D, Hurley, T.D. | | Deposit date: | 2016-08-02 | | Release date: | 2017-03-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.
J. Med. Chem., 60, 2017
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