4OEW
 
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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4OEX
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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4OGB
 | | Crystal structure of the catalytic domain of PDE4D2 with compound 2 | | Descriptor: | (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Feil, S.C, Parker, M.W. | | Deposit date: | 2014-01-15 | | Release date: | 2015-01-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.032 Å) | | Cite: | The PDE inhibition profile of LY294002 and tetrahydropyranyl analogues reveals a chromone motif for the development of PDE inhibitors
To be Published
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4D08
 | | 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: | 2024-05-01 | | 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
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4D09
 | | 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: | 2024-05-01 | | 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
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4PHL
 | | TbrPDEB1-inhibitor complex | | Descriptor: | 3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-METHOXYBENZAMIDE, Class 1 phosphodiesterase PDEB1, ETHANOL, ... | | Authors: | Choy, M.S, Bland, N, Peti, W, Page, R. | | Deposit date: | 2014-05-06 | | Release date: | 2015-05-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | TbrPDEB1-inhibitor complex
To Be Published
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4PM0
 | | PDE7A catalytic domain in complex with 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivative | | Descriptor: | 2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one, High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A, MAGNESIUM ION, ... | | Authors: | Kawai, K, Endo, Y, Asano, T, Amano, S, Sawada, K, Ueo, N, Takahashi, N, Sonoda, Y, Kamei, N, Nagata, N. | | Deposit date: | 2014-05-20 | | Release date: | 2014-12-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of 2-(Cyclopentylamino)thieno[3,2-d]pyrimidin-4(3H)-one Derivatives as a New Series of Potent Phosphodiesterase 7 Inhibitors.
J.Med.Chem., 57, 2014
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4QGE
 | | 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: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Phosphodiesterase 9A Inhibitor as a Potential Hypoglycemic Agent.
J.Med.Chem., 57, 2014
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4W1O
 | | 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: | 2024-05-08 | | 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
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4WCU
 | | 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 | | Last modified: | 2024-05-08 | | 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
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4WZI
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4X0F
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4Y2B
 | | Co-crystal structure of 3-ethyl-2-(isopropylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one bound to PDE7A | | Descriptor: | 3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one, High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A, MAGNESIUM ION, ... | | Authors: | Endo, Y, Kawai, K, Asano, T, Amano, S, Asanuma, Y, Sawada, K, Onodera, Y, Ueo, N, Takahashi, N, Sonoda, Y, Kamei, N, Irie, T. | | Deposit date: | 2015-02-09 | | Release date: | 2015-04-08 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 2-(Isopropylamino)thieno[3,2-d]pyrimidin-4(3H)-one derivatives as selective phosphodiesterase 7 inhibitors with potent in vivo efficacy
Bioorg.Med.Chem.Lett., 25, 2015
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4Y87
 | | Crystal structure of phosphodiesterase 9 in complex with (R)-C33 (6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one) | | Descriptor: | 6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Huang, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-09-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor.
Mol.Pharmacol., 88, 2015
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4Y8C
 | | Crystal structure of phosphodiesterase 9 in complex with (S)-C33 | | Descriptor: | 6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Huang, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-09-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor.
Mol.Pharmacol., 88, 2015
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4Y86
 | | Crystal structure of PDE9 in complex with racemic inhibitor C33 | | Descriptor: | 6-{[(1R)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 6-{[(1S)-1-(4-chlorophenyl)ethyl]amino}-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, ... | | Authors: | Huang, M. | | Deposit date: | 2015-02-16 | | Release date: | 2015-09-16 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structural Asymmetry of Phosphodiesterase-9A and a Unique Pocket for Selective Binding of a Potent Enantiomeric Inhibitor.
Mol.Pharmacol., 88, 2015
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3JAB
 | | Domain organization and conformational plasticity of the G protein effector, PDE6 | | Descriptor: | 3-ISOBUTYL-1-METHYLXANTHINE, GafA domain of cone phosphodiesterase 6C, GafB domain of phosphodiesterase 2A, ... | | Authors: | Zhang, Z, He, F, Constantine, R, Baker, M.L, Baehr, W, Schmid, M.F, Wensel, T.G, Agosto, M.A. | | Deposit date: | 2015-05-26 | | Release date: | 2015-06-10 | | Last modified: | 2018-07-18 | | Method: | ELECTRON MICROSCOPY (11 Å) | | Cite: | Domain Organization and Conformational Plasticity of the G Protein Effector, PDE6.
J.Biol.Chem., 290, 2015
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3JBQ
 | | Domain Organization and Conformational Plasticity of the G Protein Effector, PDE6 | | Descriptor: | GafA domain of cone phosphodiesterase 6C, GafB domain of phosphodiesterase 2A, IgG1-kappa 2E8 heavy chain, ... | | Authors: | Zhang, Z, He, F, Constantine, R, Baker, M.L, Baehr, W, Schmid, M.F, Wensel, T.G, Agosto, M.A. | | Deposit date: | 2015-09-17 | | Release date: | 2015-09-30 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (11 Å) | | Cite: | Domain Organization and Conformational Plasticity of the G Protein Effector, PDE6.
J.Biol.Chem., 290, 2015
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5B25
 | | 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
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5G2B
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008 | | Descriptor: | CLASS 1 PHOSPHODIESTERASE PDEB1, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | Deposit date: | 2016-04-07 | | Release date: | 2017-11-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 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
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5JO3
 | | PDE5A for NaV1.7 | | Descriptor: | 1-(5-chloro-6-methoxypyridin-3-yl)-3-methyl-N-(methylsulfonyl)-1H-indazole-5-carboxamide, ZINC ION, cGMP-specific 3',5'-cyclic phosphodiesterase | | Authors: | Storer, I, Chrencik, J. | | Deposit date: | 2016-05-01 | | Release date: | 2017-05-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | PDE5A for NaV1.7
To be published
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5K1I
 | | PDE4 crystal structure in complex with small molecule inhibitor | | Descriptor: | 4-[(5-acetyl-2-ethyl-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl)amino]benzoic acid, MAGNESIUM ION, ZINC ION, ... | | Authors: | Segarra, V, Hernandez, B, Ferrer-Miralles, N, Korndoerfer, I, Aymami, J. | | Deposit date: | 2016-05-18 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Biphenyl Pyridazinone Derivatives as Inhaled PDE4 Inhibitors: Structural Biology and Structure-Activity Relationships.
J. Med. Chem., 59, 2016
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5K32
 | | PDE4D crystal structure in complex with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3-methoxyphenyl)amino]-2-phenyl-7,8-dihydro-1,6-naphthyridin-5(6H)-one, MAGNESIUM ION, ... | | Authors: | Segarra, V, Hernandez, B, Roberts, R, Gracia, J, Soler, M, Bonin, I, Aymami, J. | | Deposit date: | 2016-05-19 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | 4-Amino-7,8-dihydro-1,6-naphthyridin-5(6 H)-ones as Inhaled Phosphodiesterase Type 4 (PDE4) Inhibitors: Structural Biology and Structure-Activity Relationships.
J. Med. Chem., 61, 2018
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5G57
 | | Crystal structure of T. brucei PDE-B1 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, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-05-22 | | Release date: | 2017-11-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 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
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5K6J
 | | Human Phospodiesterase 4B in complex with pyridyloxy-benzoxaborole based inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 6-[[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-3-yl]oxy]-5-chloranyl-2-(4-oxidanylidenepentoxy)pyridine-3-carbonitrile, MAGNESIUM ION, ... | | Authors: | Rock, F.L, Zhou, Y, Sullivan, D. | | Deposit date: | 2016-05-24 | | Release date: | 2017-05-31 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | To be published
To Be Published
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