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PDB: 24 results

7JWW
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BU of 7jww by Molmil
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
7JWV
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BU of 7jwv by Molmil
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
7JWS
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BU of 7jws by Molmil
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
5L2M
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BU of 5l2m by Molmil
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
5L2N
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BU of 5l2n by Molmil
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: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
4WJ9
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BU of 4wj9 by Molmil
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
8T0T
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BU of 8t0t by Molmil
Structure of Compound 4 bound to human ALDH1A1
Descriptor: 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ...
Authors:Hurley, T.D.
Deposit date:2023-06-01
Release date:2024-05-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Chem.Biol.Interact., 391, 2024
4WP7
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BU of 4wp7 by Molmil
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
7UM9
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BU of 7um9 by Molmil
Human ALDH1A1 with bound compound CM38
Descriptor: (4-methylfuro[3,2-c]quinolin-2-yl)(piperidin-1-yl)methanone, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Hurley, T.D.
Deposit date:2022-04-06
Release date:2023-04-26
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A Novel ALDH1A1 Inhibitor Blocks Platinum-Induced Senescence and Stemness in Ovarian Cancer.
Cancers (Basel), 14, 2022
7JWT
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BU of 7jwt by Molmil
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
4X4L
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BU of 4x4l by Molmil
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
5AC2
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BU of 5ac2 by Molmil
human aldehyde dehydrogenase 1A1 with duocarmycin analog
Descriptor: 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one, RETINAL DEHYDROGENASE 1, YTTERBIUM (III) ION, ...
Authors:Koch, M.F, Harteis, S, Blank, I.D, Pestel, G, Tietze, L.F, Ochsenfeld, C, Schneider, S, Sieber, S.A.
Deposit date:2015-08-11
Release date:2015-08-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.
Angew.Chem.Int.Ed.Engl., 54, 2015
8T0N
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BU of 8t0n by Molmil
Structure of Compound 4 bound to human ALDH1A1
Descriptor: 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ...
Authors:Hurley, T.D.
Deposit date:2023-06-01
Release date:2024-05-01
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Chem.Biol.Interact., 391, 2024
7JWU
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BU of 7jwu by Molmil
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
4WPN
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BU of 4wpn by Molmil
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
6DUM
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BU of 6dum by Molmil
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
5L2O
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BU of 5l2o by Molmil
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
4WB9
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BU of 4wb9 by Molmil
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
5TEI
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BU of 5tei by Molmil
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
8ENE
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BU of 8ene by Molmil
Aldehyde dehydrogenase 1 family member A1 from human liver
Descriptor: NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Retinal dehydrogenase 1
Authors:Zhang, Z.
Deposit date:2022-09-29
Release date:2023-05-03
Last modified:2023-11-15
Method:ELECTRON MICROSCOPY (2.64 Å)
Cite:High-resolution structural-omics of human liver enzymes.
Cell Rep, 42, 2023
8D46
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BU of 8d46 by Molmil
Cryo-electron microscopy structure of human kidney Aldehyde Dehydrogenase 1A1
Descriptor: Retinal dehydrogenase 1
Authors:Lyu, M, Yu, E.W.
Deposit date:2022-06-01
Release date:2022-11-16
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (2.84 Å)
Cite:Cryo-electron microscopy structure of human kidney Aldehyde Dehydrogenase 1A1
To Be Published
8PVH
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BU of 8pvh by Molmil
Structure of human apo ALDH1A1 determined by cryoEM at 100 keV
Descriptor: Aldehyde dehydrogenase 1A1, CHLORIDE ION
Authors:McMullan, G, Naydenova, K, Mihaylov, D, Peet, M.J, Wilson, H, Yamashita, K, Dickerson, J.L, Chen, S, Cannone, G, Lee, Y, Hutchings, K.A, Gittins, O, Sobhy, M, Wells, T, El-Gomati, M.M, Dalby, J, Meffert, M, Schulze-Briese, C, Henderson, R, Russo, C.J.
Deposit date:2023-07-17
Release date:2023-11-29
Last modified:2023-12-06
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structure determination by cryoEM at 100 keV.
Proc.Natl.Acad.Sci.USA, 120, 2023
8DNO
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BU of 8dno by Molmil
Human Brain Aldehyde Dehydrogenase 1 family, member A1
Descriptor: Retinal dehydrogenase 1
Authors:Tringides, M.L.
Deposit date:2022-07-11
Release date:2022-11-16
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:A cryo-electron microscopic approach to elucidate protein structures from human brain microsomes.
Life Sci Alliance, 6, 2023
8WFQ
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BU of 8wfq by Molmil
The Crystal Structure of RALDH1 from Biortus.
Descriptor: 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Aldehyde dehydrogenase 1A1
Authors:Wang, F, Cheng, W, Lv, Z, Qi, J, Shen, Z.
Deposit date:2023-09-20
Release date:2023-11-22
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:The Crystal Structure of RALDH1 from Biortus.
To Be Published

221716

PDB entries from 2024-06-26

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