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PDB: 45697 件
8D1K
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BU of 8d1k by Molmil
hBest1 Ca2+-bound partially open neck state
分子名称: 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Bestrophin-1, CALCIUM ION
著者Owji, A.P, Kittredge, A, Hendrickson, W.A, Tingting, Y.
登録日2022-05-27
公開日2022-07-13
最終更新日2024-02-14
実験手法ELECTRON MICROSCOPY (2.28 Å)
主引用文献Structures and gating mechanisms of human bestrophin anion channels.
Nat Commun, 13, 2022
8D1N
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BU of 8d1n by Molmil
bBest2_345 Ca2+-bound open state
分子名称: 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, Bestrophin, ...
著者Owji, A.P, Kittredge, A, Hendrickson, W.A, Tingting, Y.
登録日2022-05-27
公開日2022-07-13
最終更新日2024-02-14
実験手法ELECTRON MICROSCOPY (1.93 Å)
主引用文献Structures and gating mechanisms of human bestrophin anion channels.
Nat Commun, 13, 2022
7AKE
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BU of 7ake by Molmil
Structure of DYRK1A in complex with compound 58
分子名称: 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-30
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
8D1F
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BU of 8d1f by Molmil
hBest2 5mM Ca2+ (Ca2+-bound) closed state
分子名称: 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, Bestrophin-2, ...
著者Owji, A.P, Kittredge, A, Hendrickson, W.A, Tingting, Y.
登録日2022-05-27
公開日2022-07-13
最終更新日2024-02-14
実験手法ELECTRON MICROSCOPY (1.82 Å)
主引用文献Structures and gating mechanisms of human bestrophin anion channels.
Nat Commun, 13, 2022
7AJ4
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BU of 7aj4 by Molmil
Structure of DYRK1A in complex with compound 5
分子名称: 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-28
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKH
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BU of 7akh by Molmil
Structure of DYRK2 in complex with compound 58
分子名称: 4-[3-[(2~{S})-2-(6-bromanylpyridin-2-yl)oxypropyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-10-01
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKB
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BU of 7akb by Molmil
Structure of DYRK1A in complex with compound 56
分子名称: 4-[3-[2-(6-bromanylpyridin-2-yl)oxyethyl]-2-methyl-imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-30
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJY
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BU of 7ajy by Molmil
Structure of DYRK1A in complex with compound 51
分子名称: 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-29
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKL
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BU of 7akl by Molmil
Structure of DYRK1A in complex with compound 50
分子名称: 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-10-01
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
8D1E
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BU of 8d1e by Molmil
hBest2 1uM Ca2+ (Ca2+-bound) closed state
分子名称: 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, Bestrophin-2, ...
著者Owji, A.P, Kittredge, A, Hendrickson, W.A, Tingting, Y.
登録日2022-05-27
公開日2022-07-13
最終更新日2024-02-14
実験手法ELECTRON MICROSCOPY (1.78 Å)
主引用文献Structures and gating mechanisms of human bestrophin anion channels.
Nat Commun, 13, 2022
7AJ2
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BU of 7aj2 by Molmil
Structure of DYRK1A in complex with compound 3
分子名称: 4-(4-methoxyphenyl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-28
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJ8
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BU of 7aj8 by Molmil
Structure of DYRK1A in complex with compound 25
分子名称: 4-(1-benzofuran-5-yl)pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-28
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AKF
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BU of 7akf by Molmil
Structure of DYRK2 in complex with compound 50
分子名称: 4-(2,3-dimethyl-1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 2
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-30
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7ZZ8
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BU of 7zz8 by Molmil
Cryo-EM structure of Lactococcus lactis pyruvate carboxylase with acetyl-CoA and cyclic di-AMP
分子名称: (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, ACETYL COENZYME *A, ADENOSINE-5'-DIPHOSPHATE, ...
著者Lopez-Alonso, J.P, Lazaro, M, Gil, D, Choi, P.H, Tong, L, Valle, M.
登録日2022-05-25
公開日2022-10-12
最終更新日2023-11-15
実験手法ELECTRON MICROSCOPY (3.29 Å)
主引用文献CryoEM structural exploration of catalytically active enzyme pyruvate carboxylase.
Nat Commun, 13, 2022
7AJ7
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BU of 7aj7 by Molmil
Structure of DYRK1A in complex with compound 16
分子名称: 4-(3-methylbenzimidazol-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-28
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJS
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BU of 7ajs by Molmil
Structure of DYRK1A in complex with compound 33
分子名称: 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ...
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-29
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJ5
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BU of 7aj5 by Molmil
Structure of DYRK1A in complex with compound 10
分子名称: 4-(1-benzofuran-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-28
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJM
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BU of 7ajm by Molmil
Structure of DYRK1A in complex with compound 32
分子名称: DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-29
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
8D1L
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BU of 8d1l by Molmil
hBest1 Ca2+-bound partially open aperture state
分子名称: 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Bestrophin-1, CALCIUM ION, ...
著者Owji, A.P, Kittredge, A, Hendrickson, W.A, Tingting, Y.
登録日2022-05-27
公開日2022-07-13
最終更新日2024-02-14
実験手法ELECTRON MICROSCOPY (2.12 Å)
主引用文献Structures and gating mechanisms of human bestrophin anion channels.
Nat Commun, 13, 2022
7AJV
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BU of 7ajv by Molmil
Structure of DYRK1A in complex with compound 38
分子名称: 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-29
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
7AJA
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BU of 7aja by Molmil
Structure of DYRK1A in complex with compound 28
分子名称: 1-[4-(1-benzofuran-5-yl)pyridin-2-yl]piperazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-28
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
6YQ3
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BU of 6yq3 by Molmil
Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis
分子名称: (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, 1,2-ETHANEDIOL, Monooxygenase, ...
著者Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P.
登録日2020-04-16
公開日2020-09-16
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway.
Acs Chem.Biol., 15, 2020
5FJZ
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BU of 5fjz by Molmil
Yeast delta-COP-I mu-homology domain complexed with Dsl1 WxWxV peptide
分子名称: COATOMER SUBUNIT DELTA, PROTEIN TRANSPORT PROTEIN DSL1
著者Suckling, R.J, Evans, P.R, Owen, D.J.
登録日2015-10-14
公開日2015-11-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Basis for the Binding of Tryptophan-Based Motifs by Delta-Cop.
Proc.Natl.Acad.Sci.USA, 112, 2015
7AJW
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BU of 7ajw by Molmil
Structure of DYRK1A in complex with compound 46
分子名称: 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Kotschy, A.
登録日2020-09-29
公開日2021-05-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
J.Med.Chem., 64, 2021
6V8C
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BU of 6v8c by Molmil
Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators
分子名称: 3-aminocyclohexa-1,3-diene-1-carboxylic acid, Ornithine aminotransferase, mitochondrial, ...
著者Zhu, W, Doubleday, P.T, Catlin, D.S, Weerawarna, P, Butrin, A, Shen, S, Kelleher, N.L, Liu, D, Silverman, R.B.
登録日2019-12-10
公開日2020-12-16
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design, Synthesis, and Mechanism of Fluorine-substituted Cyclohexene Analogues of GAMA-Aminobutyric Acid (GABA) as Selective Ornithine Aminotransferase Inactivators
To Be Published

222415

件を2024-07-10に公開中

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