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6ZRU
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BU of 6zru by Molmil
Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir
分子名称: DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form)
著者Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
登録日2020-07-14
公開日2020-08-12
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
5WAL
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BU of 5wal by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
分子名称: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Non-receptor tyrosine-protein kinase TYK2
著者Ultsch, M.H, Magnuson, S.
登録日2017-06-26
公開日2017-09-06
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
5WEV
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BU of 5wev by Molmil
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model
分子名称: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide, Tyrosine-protein kinase JAK2
著者Ultsch, M.H, Magnuson, S.
登録日2017-07-10
公開日2017-09-06
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.854 Å)
主引用文献Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model.
Bioorg. Med. Chem. Lett., 27, 2017
1NJ4
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BU of 1nj4 by Molmil
Crystal structure of a deacylation-defective mutant of penicillin-binding protein 5 at 1.9 A resolution
分子名称: Penicillin-binding protein 5
著者Nicola, G, Nicholas, R.A, Davies, C.
登録日2002-12-30
公開日2003-01-07
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of wild-type penicillin-binding protein 5 from Escherichia coli: implications for deacylation of the acyl-enzyme complex.
J.Biol.Chem., 278, 2003
8E2L
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BU of 8e2l by Molmil
Structure of Lates calcarifer Twinkle helicase with ATP and DNA
分子名称: ADENOSINE-5'-TRIPHOSPHATE, DNA (5'-D(P*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'), MAGNESIUM ION, ...
著者Gao, Y, Li, Z.
登録日2022-08-15
公開日2022-11-02
最終更新日2024-06-12
実験手法ELECTRON MICROSCOPY (3.51 Å)
主引用文献Structural and dynamic basis of DNA capture and translocation by mitochondrial Twinkle helicase.
Nucleic Acids Res., 50, 2022
7QOF
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BU of 7qof by Molmil
Icosahedral capsid of the phicrAss001 virion
分子名称: Auxiliary capsid protein gp36, Head fiber dimer protein gp29, Head fiber trimer protein gp21, ...
著者Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A.
登録日2021-12-24
公開日2023-03-29
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.01 Å)
主引用文献Structural atlas of a human gut crassvirus.
Nature, 617, 2023
7QOH
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BU of 7qoh by Molmil
Unique vertex of the phicrAss001 virion with C5 symmetry imposed
分子名称: Auxiliary capsid protein gp36, Head fiber trimer protein gp21, MAGNESIUM ION, ...
著者Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A.
登録日2021-12-24
公開日2023-03-29
最終更新日2024-10-16
実験手法ELECTRON MICROSCOPY (3.32 Å)
主引用文献Structural atlas of a human gut crassvirus.
Nature, 617, 2023
7QOK
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BU of 7qok by Molmil
Tail muzzle assembly of the phicrAss001 virion with C6 symmetry imposed
分子名称: MAGNESIUM ION, Muzzle bound helix, Muzzle protein gp44, ...
著者Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A.
登録日2021-12-24
公開日2023-03-29
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.38 Å)
主引用文献Structural atlas of a human gut crassvirus.
Nature, 617, 2023
7QOJ
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BU of 7qoj by Molmil
Tail barrel assembly of the phicrAss001 virion with C12 symmetry imposed
分子名称: Cargo protein 1 gp45, MAGNESIUM ION, Portal protein gp20, ...
著者Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A.
登録日2021-12-24
公開日2023-03-29
最終更新日2023-05-24
実験手法ELECTRON MICROSCOPY (3.21 Å)
主引用文献Structural atlas of a human gut crassvirus.
Nature, 617, 2023
7QOL
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BU of 7qol by Molmil
Tail assembly of the phicrAss001 virion with C6 symmetry imposed
分子名称: Cargo protein 1 gp45, MAGNESIUM ION, Muzzle bound helix, ...
著者Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A.
登録日2021-12-24
公開日2023-03-29
最終更新日2023-05-24
実験手法ELECTRON MICROSCOPY (3.33 Å)
主引用文献Structural atlas of a human gut crassvirus.
Nature, 617, 2023
7QOG
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BU of 7qog by Molmil
Portal protein assembly of the phicrAss001 virion with C12 symmetry imposed
分子名称: Cargo protein 1 gp45, Portal protein gp20, Ring protein 1 gp43, ...
著者Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A.
登録日2021-12-24
公開日2023-03-29
最終更新日2024-07-17
実験手法ELECTRON MICROSCOPY (3.09 Å)
主引用文献Structural atlas of a human gut crassvirus.
Nature, 617, 2023
7QOI
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BU of 7qoi by Molmil
Unique vertex of the phicrAss001 virion
分子名称: Auxiliary capsid protein gp36, Cargo protein 1 gp45, Head fiber trimer protein gp21, ...
著者Bayfield, O.W, Shkoporov, A.N, Yutin, N, Khokhlova, E.V, Smith, J.L.R, Hawkins, D.E.D.P, Koonin, E.V, Hill, C, Antson, A.A.
登録日2021-12-24
公開日2023-03-29
最終更新日2024-10-16
実験手法ELECTRON MICROSCOPY (3.62 Å)
主引用文献Structural atlas of a human gut crassvirus.
Nature, 617, 2023
7A4O
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BU of 7a4o by Molmil
Structure of DYRK1A in complex with AMPNP
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A53
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BU of 7a53 by Molmil
Structure of DYRK1A in complex with compound 7
分子名称: (3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4R
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BU of 7a4r by Molmil
Structure of DYRK1A in complex with compound 1
分子名称: 2-amino-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A55
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BU of 7a55 by Molmil
Structure of DYRK1A in complex with compound 8
分子名称: 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4W
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BU of 7a4w by Molmil
Structure of DYRK1A in complex with compound 3
分子名称: 6-(4-methoxyphenyl)pyrimidine-2,4-diamine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5B
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BU of 7a5b by Molmil
Structure of DYRK1A in complex with complex 10
分子名称: 4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5D
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BU of 7a5d by Molmil
Structure of DYRK1A in complex with compound 16
分子名称: 4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-21
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A51
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Structure of DYRK1A in complex with compound 5
分子名称: 4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4S
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BU of 7a4s by Molmil
Structure of DYRK1A in complex with compound 2
分子名称: 7-chlorothieno[3,2-c]pyridin-4-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A4Z
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BU of 7a4z by Molmil
Structure of DYRK1A in complex with compound 4
分子名称: 3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5L
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BU of 7a5l by Molmil
tructure of DYRK1A in complex with compound 24
分子名称: 4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-21
公開日2021-06-30
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A52
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Structure of DYRK1A in complex with compound 6
分子名称: 3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ...
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-20
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021
7A5N
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BU of 7a5n by Molmil
Structure of DYRK1A in complex with compound 34
分子名称: 5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Dokurno, P, Surgenor, A.E, Hubbard, R.E.
登録日2020-08-21
公開日2021-06-30
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
J.Med.Chem., 64, 2021

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