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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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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5SUK
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5SUL
| Inhibited state structure of yGsy2p | Descriptor: | Glycogen [starch] synthase isoform 2, URIDINE-5'-DIPHOSPHATE, URIDINE-5'-MONOPHOSPHATE | Authors: | Mahalingan, K.K, Hurley, T.D. | Deposit date: | 2016-08-03 | Release date: | 2017-06-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Redox Switch for the Inhibited State of Yeast Glycogen Synthase Mimics Regulation by Phosphorylation. Biochemistry, 56, 2017
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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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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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5L2M
| Structure of ALDH1A1 in complex with BUC11 | Descriptor: | 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-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: | 2019-12-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J. Med. Chem., 60, 2017
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5L13
| Structure of ALDH2 in complex with 2P3 | Descriptor: | 1,2-ETHANEDIOL, 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one, Aldehyde dehydrogenase, ... | Authors: | Buchman, C.D, Hurley, T.D. | Deposit date: | 2016-07-28 | Release date: | 2017-03-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J. Med. Chem., 60, 2017
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5UW0
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5UW1
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5UX7
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5VNC
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2F17
| Mouse Thiamin Pyrophosphokinase in a Ternary Complex with Pyrithiamin Pyrophosphate and AMP at 2.5 angstrom | Descriptor: | 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, ... | Authors: | Liu, J.Y, Timm, D.E, Hurley, T.D. | Deposit date: | 2005-11-14 | Release date: | 2005-11-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Pyrithiamine as a substrate for thiamine pyrophosphokinase J.Biol.Chem., 281, 2006
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1CKJ
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1CKI
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5L2N
| Structure of ALDH1A1 in complex with BUC25 | Descriptor: | 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Buchman, C.D, Hurley, T.D. | Deposit date: | 2016-08-02 | Release date: | 2017-03-08 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J. Med. Chem., 60, 2017
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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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3KFG
| Major mouse urinary protein IV complexed with 2-heptanone | Descriptor: | (2S)-2-ethylhexan-1-ol, CHLORIDE ION, Major urinary protein 4, ... | Authors: | Perez-Miller, S, Zou, Q, Hurley, T.D. | Deposit date: | 2009-10-27 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | High resolution X-ray structures of mouse major urinary protein nasal isoform in complex with pheromones. Protein Sci., 19, 2010
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3KFF
| Major mouse urinary protein IV complexed with 2-sec-butyl-4,5-dihydrothiazole | Descriptor: | 2-[(1R)-1-methylpropyl]-4,5-dihydro-1,3-thiazole, 2-[(1S)-1-methylpropyl]-4,5-dihydro-1,3-thiazole, CHLORIDE ION, ... | Authors: | Perez-Miller, S, Zou, Q, Hurley, T.D. | Deposit date: | 2009-10-27 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (0.96 Å) | Cite: | High resolution X-ray structures of mouse major urinary protein nasal isoform in complex with pheromones. Protein Sci., 19, 2010
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3KFH
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3KFI
| Major mouse urinary protein IV complexed with 2,5-dimethylpyrazine | Descriptor: | 2,5-dimethylpyrazine, CHLORIDE ION, Major urinary protein 4 | Authors: | Perez-Miller, S, Zou, Q, Hurley, T.D. | Deposit date: | 2009-10-27 | Release date: | 2010-06-16 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | High resolution X-ray structures of mouse major urinary protein nasal isoform in complex with pheromones. Protein Sci., 19, 2010
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1U3T
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1U3V
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1U3U
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