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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
1SOJ
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CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B IN COMPLEX WITH IBMX
Descriptor: 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, cGMP-inhibited 3',5'-cyclic phosphodiesterase B
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:2004-03-15
Release date:2004-05-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity
Biochemistry, 43, 2004
1T9S
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BU of 1t9s by Molmil
Catalytic Domain Of Human Phosphodiesterase 5A in Complex with GMP
Descriptor: GUANOSINE-5'-MONOPHOSPHATE, MAGNESIUM ION, ZINC ION, ...
Authors:Zhang, K.Y.J, Card, G.L, Suzuki, Y, Artis, D.R, Fong, D, Gillette, S, Hsieh, D, Neiman, J, West, B.L, Zhang, C, Milburn, M.V, Kim, S.-H, Schlessinger, J, Bollag, G.
Deposit date:2004-05-18
Release date:2004-08-03
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Glutamine Switch Mechanism for Nucleotide Selectivity by Phosphodiesterases
Mol.Cell, 15, 2004
1TBB
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BU of 1tbb by Molmil
Catalytic Domain Of Human Phosphodiesterase 4D In Complex With Rolipram
Descriptor: 1,2-ETHANEDIOL, MAGNESIUM ION, ROLIPRAM, ...
Authors:Zhang, K.Y.J, Card, G.L, Suzuki, Y, Artis, D.R, Fong, D, Gillette, S, Hsieh, D, Neiman, J, West, B.L, Zhang, C, Milburn, M.V, Kim, S.-H, Schlessinger, J, Bollag, G.
Deposit date:2004-05-19
Release date:2004-08-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Glutamine Switch Mechanism for Nucleotide Selectivity by Phosphodiesterases
Mol.Cell, 15, 2004
1TAZ
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BU of 1taz by Molmil
Catalytic Domain Of Human Phosphodiesterase 1B
Descriptor: Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ZINC ION
Authors:Zhang, K.Y.J, Card, G.L, Suzuki, Y, Artis, D.R, Fong, D, Gillette, S, Hsieh, D, Neiman, J, West, B.L, Zhang, C, Milburn, M.V, Kim, S.-H, Schlessinger, J, Bollag, G.
Deposit date:2004-05-19
Release date:2004-08-03
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:A Glutamine Switch Mechanism for Nucleotide Selectivity by Phosphodiesterases
Mol.Cell, 15, 2004
1TB5
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BU of 1tb5 by Molmil
Catalytic Domain Of Human Phosphodiesterase 4B In Complex With AMP
Descriptor: ADENOSINE MONOPHOSPHATE, MAGNESIUM ION, ZINC ION, ...
Authors:Zhang, K.Y.J, Card, G.L, Suzuki, Y, Artis, D.R, Fong, D, Gillette, S, Hsieh, D, Neiman, J, West, B.L, Zhang, C, Milburn, M.V, Kim, S.-H, Schlessinger, J, Bollag, G.
Deposit date:2004-05-19
Release date:2004-08-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:A Glutamine Switch Mechanism for Nucleotide Selectivity by Phosphodiesterases
Mol.Cell, 15, 2004
6F8X
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Crystal structure of the PDE4D catalytic domain in complex with GEBR-26g
Descriptor: 1,2-ETHANEDIOL, 2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide, DIMETHYL SULFOXIDE, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6FDW
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Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-356
Descriptor: (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, GLYCEROL, GUANIDINE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2017-12-27
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:TbrPDEB1 structure with inhibitor NPD-356
To be published
6FE3
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BU of 6fe3 by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1439
Descriptor: 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione, FORMIC ACID, GLYCEROL, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2017-12-28
Release date:2019-04-10
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:TbrPDEB1 structure with inhibitor NPD-1439
To be published
6F8R
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BU of 6f8r by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-54
Descriptor: (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, MAGNESIUM ION, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-13
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.826 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6FDC
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BU of 6fdc by Molmil
Crystal structure of the PDE4D catalytic domain in complex with GEBR-32a
Descriptor: (2~{R})-1-[3-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, (2~{S})-1-[5-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol, 1,2-ETHANEDIOL, ...
Authors:Prosdocimi, T, Donini, S, Parisini, E.
Deposit date:2017-12-22
Release date:2018-05-16
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Molecular Bases of PDE4D Inhibition by Memory-Enhancing GEBR Library Compounds.
Biochemistry, 57, 2018
6FDS
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BU of 6fds by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-226
Descriptor: 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione, GLYCEROL, GUANIDINE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2017-12-26
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:TbrPDEB1 structure with inhibitor NPD-226
To be published
6FRD
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BU of 6frd by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-637
Descriptor: 1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one, FORMIC ACID, GUANIDINE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-15
Release date:2019-03-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-637
To be published
6FW3
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BU of 6fw3 by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-007
Descriptor: 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-03-05
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:hPDE4D2 structure with inhibitor NPD-007
To be published
6FTM
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BU of 6ftm by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-048
Descriptor: 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, FORMIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-22
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-048
To be published
6FV9
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BU of 6fv9 by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-007
Descriptor: 1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione, GLYCEROL, MAGNESIUM ION, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-03-01
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:TbrPDEB1 structure with inhibitor NPD-007
To be published
6FT0
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BU of 6ft0 by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-425
Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-{4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl}-2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-20
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:hPDE4D2 structure with inhibitor NPD-425
To be published
6FTW
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Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048
Descriptor: 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-24
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors.
Bioorg.Med.Chem., 27, 2019
6FTA
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Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-3098
Descriptor: (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-02-20
Release date:2019-03-20
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:hPDE4D2 structure with inhibitor NPD-3098
To be published
6GXQ
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BU of 6gxq by Molmil
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335
Descriptor: 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, GLYCEROL, GUANIDINE, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-06-27
Release date:2019-07-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
6FET
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BU of 6fet by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1439
Descriptor: 1,2-ETHANEDIOL, 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-01-03
Release date:2019-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:hPDE4D2 structure with inhibitor NPD-1439
To be published
6FE7
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BU of 6fe7 by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-356
Descriptor: (4aS,8aR)-2-(1-{2-aminothieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4-(3,4- dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2017-12-29
Release date:2019-04-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:hPDE4D2 structure with inhibitor NPD-356
To be published
6HWO
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BU of 6hwo by Molmil
Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335
Descriptor: 1,2-ETHANEDIOL, 3-[5-[(4aR,8aS)-4-OXIDANYLIDENE-3-PROPAN-2-YL-4a,5,8,8a-TETRAHYDROPHTHALAZIN-1-YL]-2-METHOXY-PHENYL]-N-(PHENYLMETHYL)PROP-2-YNAMIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
Authors:Singh, A.K, Brown, D.G.
Deposit date:2018-10-12
Release date:2019-07-24
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
5U7L
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BU of 5u7l by Molmil
PDE2 catalytic domain complexed with inhibitors
Descriptor: (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine, MAGNESIUM ION, ZINC ION, ...
Authors:Pandit, J, Parris, K.
Deposit date:2016-12-12
Release date:2017-06-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5TZ3
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BU of 5tz3 by Molmil
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX with [1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-N-(naphthalene-2-yl)piperidine-3-carboxamide
Descriptor: (3~{R})-1-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-~{N}-naphthalen-2-yl-piperidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ...
Authors:Xu, R, Aertgeerts, K.
Deposit date:2016-11-21
Release date:2017-02-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017

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