2W8G
 
 | | Aplysia californica AChBP bound to in silico compound 35 | | Descriptor: | (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J. | | Deposit date: | 2009-01-16 | | Release date: | 2009-04-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
J.Med.Chem., 52, 2009
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2W8F
 | | Aplysia californica AChBP bound to in silico compound 31 | | Descriptor: | (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J. | | Deposit date: | 2009-01-16 | | Release date: | 2009-04-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
J.Med.Chem., 52, 2009
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2Y7Y
 | | APLYSIA CALIFORNICA ACHBP IN APO STATE | | Descriptor: | SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, De Esch, I.J. | | Deposit date: | 2011-02-02 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.895 Å) | | Cite: | Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X-Ray Analysis.
J.Med.Chem., 52, 2009
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7NDV
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001888. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[4-(trifluoromethyl)phenoxy]piperidine, Acetylcholine-binding protein, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2021-02-02 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor
RSC Advances, 11, 2021
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7NDP
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001856. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2021-02-02 | | Release date: | 2021-04-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor.
Rsc Adv, 11, 2021
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4BFQ
 | | Assembly of a triple pi-stack of ligands in the binding site of Aplysia californica acetylcholine binding protein (AChBP) | | Descriptor: | 4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR | | Authors: | Stornaiuolo, M, De Kloe, G.E, Rucktooa, P, Fish, A, van Elk, R, Edink, E.S, Bertrand, D, Smit, A.B, de Esch, I.J.P, Sixma, T.K. | | Deposit date: | 2013-03-21 | | Release date: | 2013-05-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Assembly of a Pi-Pi Stack of Ligands in the Binding Site of an Acetylcholine Binding Protein
Nat.Commun., 4, 2013
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8P1F
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001909. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-azanyl-1-phenyl-piperidine-4-carboxylic acid, Acetylcholine-binding protein | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-12 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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8P22
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with IOTA376. | | Descriptor: | 2-[(2~{R})-1-ethylimidazolidin-2-yl]-6-pyridin-2-yl-pyridine, Acetylcholine-binding protein, GLYCEROL, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-14 | | Release date: | 2024-05-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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8P1E
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001613. | | Descriptor: | 1-[4-(trifluoromethyl)pyridin-2-yl]piperazine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-11 | | Release date: | 2024-05-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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8P11
 | | X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL003044. | | Descriptor: | 4-(4-chlorophenyl)piperidin-4-ol, Acetylcholine-binding protein, CHLORIDE ION, ... | | Authors: | Cederfelt, D, Boronat, P, Dobritzsch, D, Hennig, S, Fitzgerald, E.A, de Esch, I.J.P, Danielson, U.H. | | Deposit date: | 2023-05-11 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins
To Be Published
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4I15
 | | Crystal structure of TbrPDEB1 | | Descriptor: | Class 1 phosphodiesterase PDEB1, MAGNESIUM ION, ZINC ION | | Authors: | Wang, H, Ke, H. | | Deposit date: | 2012-11-20 | | Release date: | 2013-03-13 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure.
J.Med.Chem., 56, 2013
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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: | 2024-11-06 | | 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: | 2024-10-16 | | 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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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: | 2024-11-06 | | 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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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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6HWO
 | | 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
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2Y58
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 6) | | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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2Y54
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Fragment 1) | | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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2Y56
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 3) | | Descriptor: | CHLORIDE ION, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.59 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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2Y57
 | | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 4) | | Descriptor: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | | Authors: | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | | Deposit date: | 2011-01-12 | | Release date: | 2011-06-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
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5L8Y
 | | 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: | 2024-05-08 | | 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
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6FTW
 | | 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
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5L8C
 | | 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: | 2024-05-08 | | 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
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5LAQ
 | | Crystal structure of human phosphodiesterase 4B 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, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Singh, A.K, Brown, D.G. | | Deposit date: | 2016-06-14 | | Release date: | 2018-03-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 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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