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BU of 6ghk by Molmil

Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527
分子名称:	Poly [ADP-ribose] polymerase 1, SULFATE ION, ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Moche, M, Brock, J, Ekblad, T, Spjut, S, Elofsson, M, Schuler, H.
登録日	2018-05-08
公開日	2019-05-22
最終更新日	2024-01-17
実験手法	X-RAY DIFFRACTION (2.28 Å)
主引用文献	Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527 To Be Published

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BU of 4f1l by Molmil

Human Artd8 (Parp14, Bal2) - catalytic domain in complex with inhibitor A16(Z)
分子名称:	(2Z)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14
著者	Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H.
登録日	2012-05-07
公開日	2012-09-05
最終更新日	2023-09-13
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012

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BU of 4f1q by Molmil

Human Artd8 (Parp14, Bal2) - catalytic domain in complex with A16(E)
分子名称:	(2E)-4-[(3-carbamoylphenyl)amino]-4-oxobut-2-enoic acid, NITRATE ION, Poly [ADP-ribose] polymerase 14
著者	Karlberg, T, Andersson, C.D, Lindgren, A, Spjut, S, Thorsell, A.G, Ekblad, T, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H.
登録日	2012-05-07
公開日	2012-09-05
最終更新日	2023-09-13
実験手法	X-RAY DIFFRACTION (2.8 Å)
主引用文献	Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012

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BU of 4gv0 by Molmil

Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0355
分子名称:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2012-08-30
公開日	2013-06-19
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.9 Å)
主引用文献	PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3 Acs Chem.Biol., 8, 2013

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BU of 4gv4 by Molmil

Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0328
分子名称:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2012-08-30
公開日	2013-06-19
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3 Acs Chem.Biol., 8, 2013

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BU of 4gv2 by Molmil

Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0354
分子名称:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1R)-1-(pyridin-2-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2012-08-30
公開日	2013-06-19
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3 Acs Chem.Biol., 8, 2013

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BU of 4gv7 by Molmil

Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328
分子名称:	2-methylquinazolin-4(3H)-one, Poly [ADP-ribose] polymerase 1
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2012-08-30
公開日	2013-06-19
最終更新日	2023-11-08
実験手法	X-RAY DIFFRACTION (2.89 Å)
主引用文献	PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3 Acs Chem.Biol., 8, 2013

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BU of 4f0e by Molmil

Human ADP-RIBOSYLTRANSFERASE 7 (ARTD7/PARP15), CATALYTIC DOMAIN IN COMPLEX WITH STO1102
分子名称:	8-methyl-2-[(pyrimidin-2-ylsulfanyl)methyl]quinazolin-4(1H)-one, Poly [ADP-ribose] polymerase 15
著者	Karlberg, T, Andersson, C.D, Lindgren, A, Thorsell, A.G, Ekblad, T, Spjut, S, Weigelt, J, Elofsson, M, Linusson, A, Schuler, H.
登録日	2012-05-04
公開日	2012-09-05
最終更新日	2024-05-29
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	Discovery of Ligands for ADP-Ribosyltransferases via Docking-Based Virtual Screening. J.Med.Chem., 55, 2012

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BU of 4l7n by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542
分子名称:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-14
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (1.8 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 4l7r by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0400
分子名称:	N-[(2S)-1-hydroxybutan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-14
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.2 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 4l7l by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0368
分子名称:	DIMETHYL SULFOXIDE, N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-14
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.1 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 4l7u by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0398
分子名称:	Poly [ADP-ribose] polymerase 3, methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-14
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.8 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 4l6z by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1168
分子名称:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-13
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 4l7o by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor STO1542
分子名称:	DIMETHYL SULFOXIDE, N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-14
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 4l70 by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0352
分子名称:	3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-13
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 4l7p by Molmil

Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0395
分子名称:	(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide, Poly [ADP-ribose] polymerase 3
著者	Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H.
登録日	2013-06-14
公開日	2014-02-19
最終更新日	2023-09-20
実験手法	X-RAY DIFFRACTION (2.3 Å)
主引用文献	Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013

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BU of 3qnd by Molmil

crystal structure of Ad37 fiber knob in complex with trivalent sialic acid inhibitor
分子名称:	Fiber protein, N-acetyl-alpha-neuraminic acid, ZINC ION
著者	Stehle, T, Bauer, J, Elofsson, M.
登録日	2011-02-08
公開日	2011-06-15
最終更新日	2023-09-13
実験手法	X-RAY DIFFRACTION (2.4 Å)
主引用文献	A potent trivalent sialic Acid inhibitor of adenovirus type 37 infection of human corneal cells. Angew.Chem.Int.Ed.Engl., 50, 2011

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