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: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.3 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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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: | 2024-10-09 | | 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: | 2024-11-06 | | 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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7JWW
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWU
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWS
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWV
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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7JWT
 | | Crystal structure of human ALDH1A1 bound to compound (R)-28 | | Descriptor: | 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | | Authors: | Hurley, T.D, Buchman, C. | | Deposit date: | 2020-08-26 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy.
Eur.J.Med.Chem., 211, 2020
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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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3SZ9
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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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3N82
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3N81
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3N80
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3N83
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1U3T
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1U3V
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1U3U
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1U3W
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1CW3
 | | HUMAN MITOCHONDRIAL ALDEHYDE DEHYDROGENASE COMPLEXED WITH NAD+ AND MN2+ | | Descriptor: | MAGNESIUM ION, MANGANESE (II) ION, MITOCHONDRIAL ALDEHYDE DEHYDROGENASE, ... | | Authors: | Ni, L, Zhou, J, Hurley, T.D, Weiner, H. | | Deposit date: | 1999-08-25 | | Release date: | 1999-08-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Human liver mitochondrial aldehyde dehydrogenase: three-dimensional structure and the restoration of solubility and activity of chimeric forms.
Protein Sci., 8, 1999
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1D1T
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1D1S
 | | WILD-TYPE HUMAN SIGMA (CLASS IV) ALCOHOL DEHYDROGENASE | | Descriptor: | ACETATE ION, ALCOHOL DEHYDROGENASE CLASS IV SIGMA CHAIN, CACODYLATE ION, ... | | Authors: | Xie, P.T, Hurley, T.D. | | Deposit date: | 1999-09-21 | | Release date: | 1999-09-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Methionine-141 directly influences the binding of 4-methylpyrazole in human sigma sigma alcohol dehydrogenase.
Protein Sci., 8, 1999
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