2W8G
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![BU of 2w8g by Molmil](/molmil-images/mine/2w8g) | Aplysia californica AChBP bound to in silico compound 35 | 分子名称: | (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 | 著者 | 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. | 登録日 | 2009-01-16 | 公開日 | 2009-04-14 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | 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
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![BU of 2w8f by Molmil](/molmil-images/mine/2w8f) | Aplysia californica AChBP bound to in silico compound 31 | 分子名称: | (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 | 著者 | 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. | 登録日 | 2009-01-16 | 公開日 | 2009-04-14 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | 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
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![BU of 2y7y by Molmil](/molmil-images/mine/2y7y) | APLYSIA CALIFORNICA ACHBP IN APO STATE | 分子名称: | SOLUBLE ACETYLCHOLINE RECEPTOR | 著者 | 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. | 登録日 | 2011-02-02 | 公開日 | 2011-03-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.895 Å) | 主引用文献 | 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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8JXT
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![BU of 8jxt by Molmil](/molmil-images/mine/8jxt) | Histamine-bound H4R/Gi complex | 分子名称: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ... | 著者 | He, Y, Xia, R. | 登録日 | 2023-07-01 | 公開日 | 2024-03-20 | 最終更新日 | 2024-04-03 | 実験手法 | ELECTRON MICROSCOPY (3.07 Å) | 主引用文献 | Structural basis of ligand recognition and design of antihistamines targeting histamine H 4 receptor. Nat Commun, 15, 2024
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8JXX
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![BU of 8jxx by Molmil](/molmil-images/mine/8jxx) | Clobenpropit-bound H4R/Gi complex | 分子名称: | 3-(1~{H}-imidazol-4-yl)propyl ~{N}'-[(4-chlorophenyl)methyl]carbamimidothioate, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | 著者 | He, Y, Xia, R. | 登録日 | 2023-07-01 | 公開日 | 2024-03-20 | 最終更新日 | 2024-04-03 | 実験手法 | ELECTRON MICROSCOPY (3.06 Å) | 主引用文献 | Structural basis of ligand recognition and design of antihistamines targeting histamine H 4 receptor. Nat Commun, 15, 2024
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8JXW
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![BU of 8jxw by Molmil](/molmil-images/mine/8jxw) | VUF6884-bound H4R/Gi complex | 分子名称: | 2-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | 著者 | He, Y, Xia, R. | 登録日 | 2023-07-01 | 公開日 | 2024-03-20 | 最終更新日 | 2024-04-03 | 実験手法 | ELECTRON MICROSCOPY (3.01 Å) | 主引用文献 | Structural basis of ligand recognition and design of antihistamines targeting histamine H 4 receptor. Nat Commun, 15, 2024
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8JXV
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![BU of 8jxv by Molmil](/molmil-images/mine/8jxv) | Clozapine-bound H4R/Gi complex | 分子名称: | 3-chloranyl-6-(4-methylpiperazin-1-yl)-11~{H}-benzo[b][1,4]benzodiazepine, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | 著者 | He, Y, Xia, R. | 登録日 | 2023-07-01 | 公開日 | 2024-03-20 | 最終更新日 | 2024-04-03 | 実験手法 | ELECTRON MICROSCOPY (3.21 Å) | 主引用文献 | Structural basis of ligand recognition and design of antihistamines targeting histamine H 4 receptor. Nat Commun, 15, 2024
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4I15
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![BU of 4i15 by Molmil](/molmil-images/mine/4i15) | Crystal structure of TbrPDEB1 | 分子名称: | Class 1 phosphodiesterase PDEB1, MAGNESIUM ION, ZINC ION | 著者 | Wang, H, Ke, H. | 登録日 | 2012-11-20 | 公開日 | 2013-03-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 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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6FW3
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![BU of 6fw3 by Molmil](/molmil-images/mine/6fw3) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-007 | 分子名称: | 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, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2018-03-05 | 公開日 | 2019-03-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-007 To be published
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5L8Y
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![BU of 5l8y by Molmil](/molmil-images/mine/5l8y) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937 | 分子名称: | 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, ... | 著者 | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | 登録日 | 2016-06-08 | 公開日 | 2018-03-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | 主引用文献 | 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
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![BU of 6ftw by Molmil](/molmil-images/mine/6ftw) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048 | 分子名称: | 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, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2018-02-24 | 公開日 | 2019-03-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors. Bioorg.Med.Chem., 27, 2019
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5L8C
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![BU of 5l8c by Molmil](/molmil-images/mine/5l8c) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039 | 分子名称: | 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, ... | 著者 | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | 登録日 | 2016-06-07 | 公開日 | 2018-03-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | 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
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![BU of 5laq by Molmil](/molmil-images/mine/5laq) | Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 | 分子名称: | (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, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2016-06-14 | 公開日 | 2018-03-14 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | 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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5LBO
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![BU of 5lbo by Molmil](/molmil-images/mine/5lbo) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001 | 分子名称: | (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, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2016-06-16 | 公開日 | 2018-03-14 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | 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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5L9H
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![BU of 5l9h by Molmil](/molmil-images/mine/5l9h) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340 | 分子名称: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2016-06-10 | 公開日 | 2018-03-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | 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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6GXQ
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![BU of 6gxq by Molmil](/molmil-images/mine/6gxq) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335 | 分子名称: | 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, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2018-06-27 | 公開日 | 2019-07-10 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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6FV9
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![BU of 6fv9 by Molmil](/molmil-images/mine/6fv9) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-007 | 分子名称: | 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, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2018-03-01 | 公開日 | 2019-03-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | 主引用文献 | TbrPDEB1 structure with inhibitor NPD-007 To be published
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6HWO
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![BU of 6hwo by Molmil](/molmil-images/mine/6hwo) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1335 | 分子名称: | 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, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2018-10-12 | 公開日 | 2019-07-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2). Bioorg.Med.Chem., 27, 2019
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2Y58
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![BU of 2y58 by Molmil](/molmil-images/mine/2y58) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 6) | 分子名称: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | 著者 | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | 登録日 | 2011-01-12 | 公開日 | 2011-06-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | 主引用文献 | 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
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![BU of 2y54 by Molmil](/molmil-images/mine/2y54) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Fragment 1) | 分子名称: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | 著者 | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | 登録日 | 2011-01-12 | 公開日 | 2011-06-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.65 Å) | 主引用文献 | 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
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![BU of 2y56 by Molmil](/molmil-images/mine/2y56) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 3) | 分子名称: | CHLORIDE ION, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR, ... | 著者 | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | 登録日 | 2011-01-12 | 公開日 | 2011-06-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.59 Å) | 主引用文献 | 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
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![BU of 2y57 by Molmil](/molmil-images/mine/2y57) | Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 4) | 分子名称: | CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ... | 著者 | Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K. | 登録日 | 2011-01-12 | 公開日 | 2011-06-15 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis. J.Am.Chem.Soc., 133, 2011
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5G2B
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![BU of 5g2b by Molmil](/molmil-images/mine/5g2b) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008 | 分子名称: | CLASS 1 PHOSPHODIESTERASE PDEB1, FORMIC ACID, GLYCEROL, ... | 著者 | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | 登録日 | 2016-04-07 | 公開日 | 2017-11-29 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | 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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5G5V
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![BU of 5g5v by Molmil](/molmil-images/mine/5g5v) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038 | 分子名称: | (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-, 1,2-ETHANEDIOL, FORMIC ACID, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2016-06-06 | 公開日 | 2018-03-14 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 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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5G57
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![BU of 5g57 by Molmil](/molmil-images/mine/5g57) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001 | 分子名称: | (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, ... | 著者 | Singh, A.K, Brown, D.G. | 登録日 | 2016-05-22 | 公開日 | 2017-11-29 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | 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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