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1SO2
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BU of 1so2 by Molmil
CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B In COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR
Descriptor: 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL, 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE, MAGNESIUM ION, ...
Authors:Scapin, G, Patel, S.B, Chung, C, Varnerin, J.P, Edmondson, S.D, Mastracchio, A, Parmee, E.R, Becker, J.W, Singh, S.B, Van Der Ploeg, L.H, Tota, M.R.
Deposit date:2004-03-12
Release date:2004-05-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity
Biochemistry, 43, 2004
6KJZ
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BU of 6kjz by Molmil
Crystal structure of PDE4D catalytic domain complexed with compound 1
Descriptor: 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one, MAGNESIUM ION, ZINC ION, ...
Authors:Huang, Y.-Y, He, X, Luo, H.-B.
Deposit date:2019-07-23
Release date:2020-03-18
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.200001 Å)
Cite:Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
6KK0
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Crystal structure of PDE4D catalytic domain complexed with compound 4e
Descriptor: 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid, MAGNESIUM ION, ZINC ION, ...
Authors:Huang, Y.-Y, He, X, Luo, H.-B.
Deposit date:2019-07-23
Release date:2020-03-18
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.20008755 Å)
Cite:Discovery and Optimization of alpha-Mangostin Derivatives as Novel PDE4 Inhibitors for the Treatment of Vascular Dementia.
J.Med.Chem., 63, 2020
6K9U
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Discovery of Pyrazolo[1,5-a]pyrimidine Derivative as a Highly Selective PDE10A Inhibitor
Descriptor: 2-(3,7-dimethylquinoxalin-2-yl)-~{N}-(oxan-4-yl)-5-pyrrolidin-1-yl-pyrazolo[1,5-a]pyrimidin-7-amine, MAGNESIUM ION, SULFATE ION, ...
Authors:Takedomi, K, Koizumi, Y.
Deposit date:2019-06-18
Release date:2019-07-17
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of a pyrazolo[1,5-a]pyrimidine derivative (MT-3014) as a highly selective PDE10A inhibitor via core structure transformation from the stilbene moiety.
Bioorg.Med.Chem., 27, 2019
3B2R
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BU of 3b2r by Molmil
Crystal Structure of PDE5A1 catalytic domain in complex with Vardenafil
Descriptor: 2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE, cGMP-specific 3',5'-cyclic phosphodiesterase
Authors:Huanchen, W, Mengchun, Y, Howard, R, Sharron, H.F, Hengming, K.
Deposit date:2007-10-19
Release date:2008-05-20
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Conformational variations of both phosphodiesterase-5 and inhibitors provide the structural basis for the physiological effects of vardenafil and sildenafil.
Mol.Pharmacol., 73, 2008
6L6E
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BU of 6l6e by Molmil
Human PDE5 catalytic core in complex with avanafil
Descriptor: 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide, MAGNESIUM ION, SULFATE ION, ...
Authors:Hsieh, C.M, Chan, N.L.
Deposit date:2019-10-28
Release date:2020-09-02
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Structure of Human Phosphodiesterase 5A1 Complexed with Avanafil Reveals Molecular Basis of Isoform Selectivity and Guidelines for Targeting alpha-Helix Backbone Oxygen by Halogen Bonding.
J.Med.Chem., 63, 2020
6LZZ
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BU of 6lzz by Molmil
Crystal structure of the PDE9 catalytic domain in complex with inhibitor 4a
Descriptor: 1-cyclopentyl-6-[[(2R)-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-oxidanylidene-propan-2-yl]amino]-5H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ...
Authors:Huang, Y.Y, Wu, Y, Luo, H.B.
Deposit date:2020-02-19
Release date:2021-02-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.40003753 Å)
Cite:Identification of phosphodiesterase-9 as a novel target for pulmonary arterial hypertension by using highly selective and orally bioavailable inhibitors
To Be Published
6LRM
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BU of 6lrm by Molmil
Crystal structure of PDE4D catalytic domain in complex with arctigenin
Descriptor: 1,2-ETHANEDIOL, Arctigenin, MAGNESIUM ION, ...
Authors:Zhang, X.L, Li, M.J, Xu, Y.C.
Deposit date:2020-01-16
Release date:2021-04-14
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Identification of phosphodiesterase-4 as the therapeutic target of arctigenin in alleviating psoriatic skin inflammation.
J Adv Res, 33, 2021
3D3P
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BU of 3d3p by Molmil
Crystal structure of PDE4B catalytic domain in complex with a pyrazolopyridine inhibitor
Descriptor: 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide, ARSENIC, MAGNESIUM ION, ...
Authors:Somers, D.O, Neu, M.
Deposit date:2008-05-12
Release date:2009-05-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Pyrazolopyridines as a novel structural class of potent and selective PDE4 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
6NJH
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BU of 6njh by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-48
Descriptor: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide, MAGNESIUM ION, ZINC ION, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
3DYL
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BU of 3dyl by Molmil
human phosphdiesterase 9 substrate complex (ES complex)
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, CYCLIC GUANOSINE MONOPHOSPHATE, FORMIC ACID, ...
Authors:Liu, S, Mansour, M.N, Dillman, K, Perez, J, Danley, D, Menniti, F.
Deposit date:2008-07-28
Release date:2008-09-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis for the catalytic mechanism of human phosphodiesterase 9.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3DY8
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BU of 3dy8 by Molmil
Human Phosphodiesterase 9 in complex with product 5'-GMP (E+P complex)
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, FORMIC ACID, GUANOSINE-5'-MONOPHOSPHATE, ...
Authors:Liu, S, Mansour, M.N, Dillman, K, Perez, J, Danley, D, Menniti, F.
Deposit date:2008-07-25
Release date:2008-09-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structural basis for the catalytic mechanism of human phosphodiesterase 9.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3DYN
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BU of 3dyn by Molmil
human phosphodiestrase 9 in complex with cGMP (Zn inhibited)
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, CYCLIC GUANOSINE MONOPHOSPHATE, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, ...
Authors:Liu, S, Mansour, M.N, Dillman, K, Perez, J, Danley, D, Menniti, F.
Deposit date:2008-07-28
Release date:2008-09-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for the catalytic mechanism of human phosphodiesterase 9.
Proc.Natl.Acad.Sci.Usa, 105, 2008
6NJJ
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BU of 6njj by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770
Descriptor: (4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
3DYS
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BU of 3dys by Molmil
human phosphodiestrase-5'GMP complex (EP), produced by soaking with 20mM cGMP+20 mM MnCl2+20 mM MgCl2 for 2 hours, and flash-cooled to liquid nitrogen temperature when substrate was still abudant.
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, FORMIC ACID, GUANOSINE-5'-MONOPHOSPHATE, ...
Authors:Liu, S, Mansour, M.N, Dillman, K, Perez, J, Danley, D, Menniti, F.
Deposit date:2008-07-28
Release date:2008-09-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for the catalytic mechanism of human phosphodiesterase 9.
Proc.Natl.Acad.Sci.Usa, 105, 2008
6NJI
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BU of 6nji by Molmil
Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49
Descriptor: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol, MAGNESIUM ION, ZINC ION, ...
Authors:Fox III, D, Fairman, J.W, Gurney, M.E.
Deposit date:2019-01-03
Release date:2019-05-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders.
J.Med.Chem., 62, 2019
3DYQ
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BU of 3dyq by Molmil
human phosphodiestrase 9 (inhibited by omitting divalent cation) in complex with cGMP
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, CYCLIC GUANOSINE MONOPHOSPHATE, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, ...
Authors:Liu, S, Mansour, M.N, Dillman, K, Perez, J, Danley, D, Menniti, F.
Deposit date:2008-07-28
Release date:2008-09-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for the catalytic mechanism of human phosphodiesterase 9.
Proc.Natl.Acad.Sci.Usa, 105, 2008
3ECN
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BU of 3ecn by Molmil
Crystal structure of PDE8A catalytic domain in complex with IBMX
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ...
Authors:Wang, H, Yan, Z, Yang, S, Cai, J, Robinson, H, Ke, H.
Deposit date:2008-09-01
Release date:2008-11-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Kinetic and structural studies of phosphodiesterase-8A and implication on the inhibitor selectivity
Biochemistry, 47, 2008
3ECM
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BU of 3ecm by Molmil
Crystal structure of the unliganded PDE8A catalytic domain
Descriptor: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A, MAGNESIUM ION, ZINC ION
Authors:Wang, H, Yan, Z, Yang, S, Cai, J, Robinson, H, Ke, H.
Deposit date:2008-09-01
Release date:2008-11-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Kinetic and structural studies of phosphodiesterase-8A and implication on the inhibitor selectivity
Biochemistry, 47, 2008
4KP6
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BU of 4kp6 by Molmil
Crystal structure of human phosphodiesterase 4B (PDE4B) in complex with a [1,3,5]triazine derivative
Descriptor: 1,2-ETHANEDIOL, 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile, MAGNESIUM ION, ...
Authors:Gewald, R, Grunwald, C, Egerland, U.
Deposit date:2013-05-13
Release date:2013-07-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of triazines as potent, selective and orally active PDE4 inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
3LXG
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BU of 3lxg by Molmil
Crystal structure of rat phosphodiesterase 10A in complex with ligand WEB-3
Descriptor: 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine, MAGNESIUM ION, ZINC ION, ...
Authors:Mosbacher, T, Jestel, A, Steinbacher, S.
Deposit date:2010-02-25
Release date:2010-05-19
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors.
J.Med.Chem., 53, 2010
3LY2
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BU of 3ly2 by Molmil
Catalytic Domain of Human Phosphodiesterase 4B in Complex with A Coumarin-Based Inhibitor
Descriptor: 8-(cyclopentyloxy)-4-[(3,5-dichloropyridin-4-yl)amino]-7-methoxy-2H-chromen-2-one, MAGNESIUM ION, SULFATE ION, ...
Authors:Shiau, A.K, Coyle, A.R, Hsien, J.H, Staszewski, L.M.
Deposit date:2010-02-26
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Water-soluble PDE4 inhibitors for the treatment of dry eye.
Bioorg.Med.Chem.Lett., 20, 2010
3N3Z
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BU of 3n3z by Molmil
Crystal structure of PDE9A (E406A) mutant in complex with IBMX
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, CHLORIDE ION, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, ...
Authors:Hou, J, Luo, H.-B, Chen, Y, Xu, J, Zhao, R, Zou, L.
Deposit date:2010-05-21
Release date:2011-04-13
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Crystal structure of PDE9A (E406A) mutation in complex with IBMX
To be Published
7W4Y
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BU of 7w4y by Molmil
Crystal structure of PDE4D catalytic domain complexed with 33a
Descriptor: (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ...
Authors:Huang, Y.-Y, Luo, H.-B.
Deposit date:2021-11-29
Release date:2022-03-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.10002947 Å)
Cite:Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022
7W4X
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BU of 7w4x by Molmil
Crystal structure of PDE4D catalytic domain complexed with 17
Descriptor: (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one, MAGNESIUM ION, ZINC ION, ...
Authors:Huang, Y.-Y, Luo, H.-B.
Deposit date:2021-11-29
Release date:2022-03-16
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.20007324 Å)
Cite:Discovery and Structural Optimization of Toddacoumalone Derivatives as Novel PDE4 Inhibitors for the Topical Treatment of Psoriasis.
J.Med.Chem., 65, 2022

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