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4QGE
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BU of 4qge by Molmil
phosphodiesterase-9A in complex with inhibitor WYQ-C36D
Descriptor: MAGNESIUM ION, N~2~-(1-cyclopentyl-4-oxo-4,7-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-N-(4-methoxyphenyl)-D-alaninamide, Phosphodiesterase 9A, ...
Authors:Shao, Y.-X, Huang, M, Cui, W, Ke, H.
Deposit date:2014-05-22
Release date:2014-12-10
Last modified:2015-01-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a Phosphodiesterase 9A Inhibitor as a Potential Hypoglycemic Agent.
J.Med.Chem., 57, 2014
5B25
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BU of 5b25 by Molmil
Crystal structure of human PDE1B with inhibitor 3
Descriptor: (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, GLYCEROL, ...
Authors:Ida, K, Lane, W, Snell, G, Sogabe, S.
Deposit date:2016-01-07
Release date:2016-02-03
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Potent and Selective Inhibitors of Phosphodiesterase 1 for the Treatment of Cognitive Impairment Associated with Neurodegenerative and Neuropsychiatric Diseases
J.Med.Chem., 59, 2016
8BPY
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BU of 8bpy by Molmil
X-RAY STRUCTURE OF PDE9A IN COMPLEX WITH Inhibitor 13A
Descriptor: (8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ...
Authors:Steuber, H.
Deposit date:2022-11-18
Release date:2022-12-28
Last modified:2023-01-11
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:BAY-7081: A Potent, Selective, and Orally Bioavailable Cyanopyridone-Based PDE9A Inhibitor.
J.Med.Chem., 65, 2022
1F0J
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BU of 1f0j by Molmil
CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B
Descriptor: ARSENIC, MAGNESIUM ION, PHOSPHODIESTERASE 4B, ...
Authors:Xu, R.X, Hassell, A.M, Vanderwall, D, Lambert, M.H, Holmes, W.D, Luther, M.A, Rocque, W.J, Milburn, M.V, Zhao, Y, Ke, H, Nolte, R.T.
Deposit date:2000-05-16
Release date:2000-07-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Atomic structure of PDE4: insights into phosphodiesterase mechanism and specificity.
Science, 288, 2000
6VBI
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BU of 6vbi by Molmil
crystal structure of PDE5 in complex with a non-competitive inhibitor
Descriptor: (13bS)-4,9-dimethoxy-14-methyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase
Authors:Ke, H, Luo, H.B.
Deposit date:2019-12-18
Release date:2021-01-20
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.30000758 Å)
Cite:Identification of a novel allosteric pocket and its regulation mechanism
To Be Published
1MKD
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BU of 1mkd by Molmil
crystal structure of PDE4D catalytic domain and zardaverine complex
Descriptor: 6-(4-DIFLUOROMETHOXY-3-METHOXY-PHENYL)-2H-PYRIDAZIN-3-ONE, MAGNESIUM ION, Phosphodiesterase 4D, ...
Authors:Lee, M.E, Markowitz, J, Lee, J.-O, Lee, H.
Deposit date:2002-08-29
Release date:2003-03-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of phosphodiesterase 4D and inhibitor complex
FEBS LETT., 530, 2002
4W1O
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BU of 4w1o by Molmil
PDE4D complexed with inhibitor
Descriptor: N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D
Authors:Sorensen, M.D.
Deposit date:2014-08-14
Release date:2014-11-05
Last modified:2020-03-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis
J.Med.Chem, 57, 2014
4WCU
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BU of 4wcu by Molmil
PDE4 complexed with inhibitor
Descriptor: MAGNESIUM ION, N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide, ZINC ION, ...
Authors:Sorensen, M.D.
Deposit date:2014-09-05
Release date:2014-10-08
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery and Early Clinical Development of 2-{6-[2-(3,5-Dichloro-4-pyridyl)acetyl]-2,3-dimethoxyphenoxy}-N-propylacetamide (LEO 29102), a Soft-Drug Inhibitor of Phosphodiesterase 4 for Topical Treatment of Atopic Dermatitis.
J. Med. Chem., 57, 2014
2YY2
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BU of 2yy2 by Molmil
Crystal structure of the human Phosphodiesterase 9A catalytic domain complexed with IBMX
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, High-affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ...
Authors:Handa, N, Shirouzu, M, Terada, T, Omori, K, Kotera, J, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2007-04-27
Release date:2007-10-30
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structure of the human Phosphodiesterase 9A catalytic domain
To be Published
2ZMF
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BU of 2zmf by Molmil
Crystal structure of the C-terminal GAF domain of human phosphodiesterase 10A
Descriptor: ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
Authors:Handa, N, Kishishita, S, Mizohata, E, Omori, K, Kotera, J, Terada, T, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2008-04-17
Release date:2008-04-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structure of the GAF-B Domain from Human Phosphodiesterase 10A Complexed with Its Ligand, cAMP
J.Biol.Chem., 283, 2008
4C1I
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BU of 4c1i by Molmil
Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System
Descriptor: (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol, CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ...
Authors:Jorgensen, M, Kehler, J, Langgard, M, Svenstrup, N, Tagmose, L.
Deposit date:2013-08-12
Release date:2014-08-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Chapter 4: Selective Inhibitors of Pde2, Pde9, and Pde10: Modulators of Activity of the Central Nervous System
To be Published
8K4C
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BU of 8k4c by Molmil
Crystal structure of PDE4D complexed with ethaverine hydrochloride
Descriptor: 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ...
Authors:Liu, J.Y, Li, M.J, Xu, Y.C.
Deposit date:2023-07-17
Release date:2023-11-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
8K4H
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BU of 8k4h by Molmil
Crystal structure of PDE4D complexed with benzbromarone
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ...
Authors:Liu, J.Y, Li, M.J, Xu, Y.C.
Deposit date:2023-07-18
Release date:2023-11-22
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors.
Eur.J.Med.Chem., 262, 2023
4D08
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BU of 4d08 by Molmil
PDE2a catalytic domain in complex with a brain penetrant inhibitor
Descriptor: 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline, CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ...
Authors:Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y.
Deposit date:2014-04-24
Release date:2014-08-06
Last modified:2014-09-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
4D09
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BU of 4d09 by Molmil
PDE2a catalytic domain in complex with a brain penetrant inhibitor
Descriptor: CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, MAGNESIUM ION, ...
Authors:Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y.
Deposit date:2014-04-24
Release date:2014-08-06
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
1ZKN
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BU of 1zkn by Molmil
Structure of PDE4D2-IBMX
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, ZINC ION, ...
Authors:Huai, Q, Liu, Y, Francis, S.H, Corbin, J.D, Ke, H.
Deposit date:2005-05-03
Release date:2005-05-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal Structures of Phosphodiesterases 4 and 5 in Complex with Inhibitor 3-Isobutyl-1-Methylxanthine Suggest a Conformation Determinant of Inhibitor Selectivity
J.Biol.Chem., 279, 2004
1ZKL
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BU of 1zkl by Molmil
Multiple Determinants for Inhibitor Selectivity of Cyclic Nucleotide Phosphodiesterases
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, High-affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A, MAGNESIUM ION, ...
Authors:Wang, H, Liu, Y, Chen, Y, Robinson, H, Ke, H.
Deposit date:2005-05-03
Release date:2005-07-05
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Multiple elements jointly determine inhibitor selectivity of cyclic nucleotide phosphodiesterases 4 and 7
J.Biol.Chem., 280, 2005
1Z1L
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BU of 1z1l by Molmil
The Crystal Structure of the Phosphodiesterase 2A Catalytic Domain
Descriptor: MAGNESIUM ION, PHOSPHATE ION, ZINC ION, ...
Authors:Ding, Y.H, Kohls, D, Low, C.
Deposit date:2005-03-04
Release date:2005-06-21
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Determinants for Inhibitor Specificity and Selectivity in PDE2A Using the Wheat Germ in Vitro Translation System.
Biochemistry, 44, 2005
2CHM
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BU of 2chm by Molmil
Crystal structure of N2 substituted pyrazolo pyrimidinones - a flipped binding mode in PDE5
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, CGMP-SPECIFIC 3', ...
Authors:Allerton, C.M.N, Barber, C.G, Beaumont, K.C, Brown, D.G, Cole, S.M, Ellis, D, Lane, C.A.L, Maw, G.N, Mount, N.M, Rawson, D.J, Robinson, C.M, Street, S.D.A, Summerhill, N.W.
Deposit date:2006-03-15
Release date:2006-06-08
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Series of Potent and Selective Pde5 Inhibitors with Potential for High and Dose-Independent Oral Bioavailability
J.Med.Chem., 49, 2006
5L8Y
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BU of 5l8y by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937
Descriptor: 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide, FORMIC ACID, GLYCEROL, ...
Authors:Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
Deposit date:2016-06-08
Release date:2018-03-14
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
5L8C
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BU of 5l8c by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039
Descriptor: 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ...
Authors:Singh, A.K, Anthonyrajah, E.S, Brown, D.G.
Deposit date:2016-06-07
Release date:2018-03-14
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
5LBO
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BU of 5lbo by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001
Descriptor: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2016-06-16
Release date:2018-03-14
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
5L9H
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BU of 5l9h by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340
Descriptor: 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one, FORMIC ACID, GLYCEROL, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2016-06-10
Release date:2018-03-14
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
2FM5
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BU of 2fm5 by Molmil
Crystal structure of PDE4D2 in complex with inhibitor L-869299
Descriptor: (R)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHYL)PYRIDINE 1-OXIDE, MAGNESIUM ION, ZINC ION, ...
Authors:Huai, Q, Sun, Y, Wang, H, Macdonald, D, Aspiotis, R, Robinson, H, Huang, Z, Ke, H.
Deposit date:2006-01-07
Release date:2006-03-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Enantiomer Discrimination Illustrated by the High Resolution Crystal Structures of Type 4 Phosphodiesterase
J.Med.Chem., 49, 2006
2FM0
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Crystal structure of PDE4D in complex with L-869298
Descriptor: (S)-3-(2-(3-CYCLOPROPOXY-4-(DIFLUOROMETHOXY)PHENYL)-2-(5-(1,1,1,3,3,3-HEXAFLUORO-2-HYDROXYPROPAN-2-YL)THIAZOL-2-YL)ETHY L)PYRIDINE 1-OXIDE, MAGNESIUM ION, ZINC ION, ...
Authors:Huai, Q, Sun, Y, Wang, H, Macdonald, D, Aspiotis, R, Robinson, H, Huang, Z, Ke, H.
Deposit date:2006-01-06
Release date:2006-03-28
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Enantiomer Discrimination Illustrated by the High Resolution Crystal Structures of Type 4 Phosphodiesterase
J.Med.Chem., 49, 2006

217705

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