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5OWT
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BU of 5owt by Molmil
Crystal structure of TNKS2 in complex with (5S)-5-methyl-5-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]imidazolidine-2,4-dione
分子名称: (5S)-5-methyl-5-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione, SULFATE ION, Tankyrase-2, ...
著者Nkizinkiko, Y, Haikarainen, T, Lehtio, L.
登録日2017-09-04
公開日2018-05-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Sci Rep, 8, 2018
5NXE
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BU of 5nxe by Molmil
Crystal structure of TNKS2 in complex with 2-{4-[(2-hydroxyethyl)(methyl)amino]phenyl}-1,2,3,4-tetrahydroquinazolin-4-one
分子名称: 2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ...
著者Nkizinkiko, Y, Haikarainen, T, Lehtio, L.
登録日2017-05-10
公開日2018-03-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Sci Rep, 8, 2018
5NWC
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BU of 5nwc by Molmil
Crystal structure of TNKS2 in complex with 2-(2-aminophenyl)-3,4-dihydroquinazolin-4-one
分子名称: 2-(2-aminophenyl)-3~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ...
著者Nkizinkiko, Y, Haikarainen, T, Lehtio, L.
登録日2017-05-05
公開日2018-05-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Sci Rep, 8, 2018
5NSX
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BU of 5nsx by Molmil
Crystal structure of TNKS2 in complex with 2-(1H-indazol-5-yl)-3,4-dihydroquinazolin-4-one
分子名称: 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ...
著者Nkizinkiko, Y, Haikarainen, T, Lehtio, L.
登録日2017-04-27
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Sci Rep, 8, 2018
5NT4
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BU of 5nt4 by Molmil
Crystal structure of TNKS2 in complex with 2-[4-(morpholin-4-yl)phenyl]-3,4-dihydroquinazolin-4-one
分子名称: 2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one, GLYCEROL, SULFATE ION, ...
著者Nkizinkiko, Y, Haikarainen, T, Lehtio, L.
登録日2017-04-27
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Sci Rep, 8, 2018
5NUT
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BU of 5nut by Molmil
Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one
分子名称: 2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ...
著者Nkizinkiko, Y, Haikarainen, T, Lehtio, L.
登録日2017-05-02
公開日2018-03-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Sci Rep, 8, 2018
5NWG
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BU of 5nwg by Molmil
Crystal structure of TNKS2 in complex with 7-chloro-2-{4-[(2-hydroxyethyl)(methyl)amino]phenyl}-3,4-dihydroquinazolin-4-one
分子名称: 7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one, GLYCEROL, SULFATE ION, ...
著者Nkizinkiko, Y, Haikarainen, T, Lehtio, L.
登録日2017-05-05
公開日2018-03-14
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors.
Sci Rep, 8, 2018
7OSS
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BU of 7oss by Molmil
PARP15 catalytic domain in complex with OUL194
分子名称: 8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-09
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OLJ
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BU of 7olj by Molmil
Tankyrase 2 in complex with an inhibitor (OUL219)
分子名称: 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ...
著者Sowa, S.T, Lehtio, L.
登録日2021-05-20
公開日2021-12-08
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OSX
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BU of 7osx by Molmil
PARP15 catalytic domain in complex with OUL205
分子名称: 8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-09
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OSP
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BU of 7osp by Molmil
PARP15 catalytic domain in complex with OUL113
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-[(3-bromophenyl)methoxy]benzamide, DIMETHYL SULFOXIDE, ...
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-09
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OMC
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BU of 7omc by Molmil
Tankyrase 2 in complex with an inhibitor (OUL228)
分子名称: 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ...
著者Sowa, S.T, Lehtio, L.
登録日2021-05-21
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OM1
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BU of 7om1 by Molmil
Tankyrase 2 in complex with an inhibitor (OUL220)
分子名称: 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ...
著者Sowa, S.T, Lehtio, L.
登録日2021-05-21
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OUX
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BU of 7oux by Molmil
PARP15 catalytic domain in complex with OUL228
分子名称: 8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-14
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OTF
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BU of 7otf by Molmil
PARP15 catalytic domain in complex with OUL213
分子名称: 8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-10
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OTH
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BU of 7oth by Molmil
PARP15 catalytic domain in complex with OUL219
分子名称: 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-10
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OUW
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BU of 7ouw by Molmil
PARP15 catalytic domain in complex with OUL220
分子名称: 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-14
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
7OQQ
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BU of 7oqq by Molmil
PARP15 catalytic domain in complex with TIQ-A
分子名称: 4H-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15
著者Maksimainen, M.M, Lehtio, L.
登録日2021-06-04
公開日2021-12-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs.
Bioorg.Med.Chem., 52, 2021
2WGS
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BU of 2wgs by Molmil
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor.
分子名称: 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione, CHLORIDE ION, GLUTAMINE SYNTHETASE 1
著者Nilsson, M.T, Krajewski, W.W, Jones, T.A, Mowbray, S.L.
登録日2009-04-27
公開日2009-09-01
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structural Basis for the Inhibition of Mycobacterium Tuberculosis Glutamine Synthetase by Novel ATP-Competitive Inhibitors.
J.Mol.Biol., 393, 2009
5VAL
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BU of 5val by Molmil
BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide
分子名称: N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide, Serine/threonine-protein kinase B-raf
著者Mamo, M, Appleton, B.A.
登録日2017-03-27
公開日2017-06-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
5VAM
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BU of 5vam by Molmil
BRAF in Complex with RAF709
分子名称: N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf
著者Mamo, M, Appleton, B.A.
登録日2017-03-27
公開日2017-06-28
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Design and Discovery of N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide (RAF709): A Potent, Selective, and Efficacious RAF Inhibitor Targeting RAS Mutant Cancers.
J. Med. Chem., 60, 2017
6P86
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BU of 6p86 by Molmil
E.coli LpxD in complex with compound 4.1
分子名称: 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-[(4-ethylphenyl)methyl]-2-[(6aR)-6-oxo-3-(pyrrolidine-1-carbonyl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-a]quinoxalin-5-yl]acetamide, ...
著者Ma, X, Shia, S.
登録日2019-06-06
公開日2019-08-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P88
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BU of 6p88 by Molmil
E.coli LpxD in complex with compound 6
分子名称: 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide, ...
著者Ma, X, Shia, S.
登録日2019-06-06
公開日2019-08-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P85
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BU of 6p85 by Molmil
E.coli LpxD in complex with compound 3
分子名称: 1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ...
著者Ma, X, Shia, S.
登録日2019-06-06
公開日2019-08-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020
6P89
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BU of 6p89 by Molmil
E.coli LpxD in complex with compound 7
分子名称: 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide, ...
著者Ma, X, Shia, S.
登録日2019-06-06
公開日2019-08-28
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis.
Acs Infect Dis., 6, 2020

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