6EZU
 
 | | Schistosoma mansoni Phosphodiesterase 4A | | Descriptor: | ADENOSINE MONOPHOSPHATE, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Brown, D.G, Schroeder, S, Gil, C. | | Deposit date: | 2017-11-16 | | Release date: | 2018-12-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | The structure of Schistosoma mansoni Phosphodiesterase 4A in complex with cAMP
To Be Published
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6FDX
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one, FORMIC ACID, GUANIDINE, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-27 | | Release date: | 2019-04-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | TbrPDEB1 structure with inhibitor NPD-1086
To be published
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6FEB
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1086 | | Descriptor: | (4aS,8aR)-2-[1-(2-aminoquinazolin-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: | 2017-12-31 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-1086
To be published
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6FG5
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6FDI
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-226 | | Descriptor: | 1,2-ETHANEDIOL, 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, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2017-12-24 | | Release date: | 2019-04-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-226
To be published
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6FDW
 | | 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
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6FE3
 | | 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
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6FDS
 | | 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
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6FE7
 | | 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
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6FET
 | | 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
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6RGK
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | | Descriptor: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-16 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6RB6
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-053 | | Descriptor: | 1,2-ETHANEDIOL, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, FORMIC ACID, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6RFW
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1039 | | Descriptor: | 3-[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-(2-fluorophenyl)ethyl]prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-16 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.183 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6RFN
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1018 | | Descriptor: | 3-[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}-(3-methoxyphenyl)prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-15 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6RCW
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-053 | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(furan-2-ylmethyl)prop-2-ynamide, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2019-04-11 | | Release date: | 2019-07-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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2XNU
 | | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | | Descriptor: | 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | | Deposit date: | 2010-08-06 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
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2XYU
 | | Crystal structure of EphA4 kinase domain in complex with VUF 12058 | | Descriptor: | 5-(5-FLUORO-2-METHYLPHENYL)-6,7,8,9-TETRAHYDRO-3H-PYRAZOLO[3,4-C]ISOQUINOLIN-1-AMINE, EPHRIN TYPE-A RECEPTOR 4,, GLYCEROL | | Authors: | Farenc, C.J.A, Celie, P.H.N, vanLinden, O.P.J, Siegal, G. | | Deposit date: | 2010-11-19 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.117 Å) | | Cite: | Fragment Based Lead Discovery of Small Molecule Inhibitors for the Epha4 Receptor Tyrosine Kinase.
Eur.J.Med.Chem., 47, 2012
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2XNT
 | | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | | Descriptor: | (2S)-2-[(4-CHLOROBENZYL)OXY]-2-PHENYLETHANAMINE, BROMIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | | Deposit date: | 2010-08-06 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
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2XNV
 | | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | | Descriptor: | 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | | Deposit date: | 2010-08-06 | | Release date: | 2011-08-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
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6QGU
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 | | Descriptor: | 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2019-01-13 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361
To be published
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6QGP
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769 | | Descriptor: | 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2019-01-12 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769
To be published
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7A2F
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656 | | Descriptor: | 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-08-17 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656
To be published
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7A28
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617 | | Descriptor: | 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-08-16 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617
To be published
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7ABD
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-768 | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-768
To be published
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7A8Q
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654 | | Descriptor: | 1,2-ETHANEDIOL, 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | | Deposit date: | 2020-08-30 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | hPDE4D2 structure with inhibitor NPD-654
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