9B3B
| Structure of TDP1 complexed with compound IB09 | 分子名称: | (8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke, T.R. | 登録日 | 2024-03-18 | 公開日 | 2024-09-25 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Structure of TDP1 complexed with compound IB09 To Be Published
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4O6W
| Peptide-Based Inhibitors of Plk1 Polo-box Domain | 分子名称: | Peptide-Based inhibitor, Serine/threonine-protein kinase PLK1 | 著者 | Qian, W.-J, Park, J.-E, Lim, D.C, Park, S.-Y, Lee, K.-W, Yaffe, M.B, Lee, K.S, Burke, T.R. | 登録日 | 2013-12-23 | 公開日 | 2014-12-03 | 実験手法 | X-RAY DIFFRACTION (1.448 Å) | 主引用文献 | Mono-anionic phosphopeptides produced by unexpected histidine alkylation exhibit high plk1 polo-box domain-binding affinities and enhanced antiproliferative effects in hela cells. Biopolymers, 102, 2014
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6W7L
| Structure of Tdp1 catalytic domain in complex with inhibitor XZ632p | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | 登録日 | 2020-03-19 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.856 Å) | 主引用文献 | Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites Chemical Science, 12, 2021
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6W7K
| Structure of Tdp1 catalytic domain in complex with inhibitor XZ634p | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | 登録日 | 2020-03-19 | 公開日 | 2021-03-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Small molecule microarray identifies inhibitors of tyrosyl-DNA phosphodiesterase 1 that simultaneously access the catalytic pocket and two substrate binding sites Chemical Science, 12, 2021
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1X0N
| NMR structure of growth factor receptor binding protein SH2 domain complexed with the inhibitor | 分子名称: | 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID, Growth factor receptor-bound protein 2 | 著者 | Ogura, K, Shiga, T, Yuzawa, S, Yokochi, M, Burke, T.R, Inagaki, F. | 登録日 | 2005-03-24 | 公開日 | 2005-04-19 | 最終更新日 | 2024-05-29 | 実験手法 | SOLUTION NMR | 主引用文献 | NMR structure of growth factor receptor binding protein SH2 domain complexed with the inhibitor To be Published
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8UV1
| Structure of TDP1 complexed with compound IB01 | 分子名称: | 1,2-ETHANEDIOL, 8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | 著者 | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke, T.R. | 登録日 | 2023-11-02 | 公開日 | 2024-09-25 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | Structure of TDP1 complexed with compound IB01 To Be Published
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4X9W
| PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 4C | 分子名称: | Macrocyclic phosphopeptide 4C, Serine/threonine-protein kinase PLK1 | 著者 | Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R. | 登録日 | 2014-12-11 | 公開日 | 2015-07-29 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.798 Å) | 主引用文献 | Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles. Biopolymers, 104, 2015
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4X9R
| PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 3B | 分子名称: | Phosphopeptide macrocycle 3B, Serine/threonine-protein kinase PLK1 | 著者 | Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R. | 登録日 | 2014-12-11 | 公開日 | 2015-07-29 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.398 Å) | 主引用文献 | Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles. Biopolymers, 104, 2015
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4X9V
| PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 3C | 分子名称: | Phosphopeptide macrocycle 3C, Serine/threonine-protein kinase PLK1 | 著者 | Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R. | 登録日 | 2014-12-11 | 公開日 | 2015-07-29 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.429 Å) | 主引用文献 | Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles. Biopolymers, 104, 2015
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2AOA
| Crystal structures of a high-affinity macrocyclic peptide mimetic in complex with the Grb2 SH2 domain | 分子名称: | 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Growth factor receptor-bound protein 2 | 著者 | Phan, J, Shi, Z.D, Burke, T.R, Waugh, D.S. | 登録日 | 2005-08-12 | 公開日 | 2005-10-04 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Crystal Structures of a High-affinity Macrocyclic Peptide Mimetic in Complex with the Grb2 SH2 Domain. J.Mol.Biol., 353, 2005
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2AOB
| Crystal structures of a high-affinity macrocyclic peptide mimetic in complex with the Grb2 SH2 domain | 分子名称: | 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID, Growth factor receptor-bound protein 2 | 著者 | Phan, J, Shi, Z.D, Burke, T.R, Waugh, D.S. | 登録日 | 2005-08-12 | 公開日 | 2005-10-04 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal Structures of a High-affinity Macrocyclic Peptide Mimetic in Complex with the Grb2 SH2 Domain. J.Mol.Biol., 353, 2005
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2Y2F
| Crystal structure of Yersinia pestis YopH in complex with an aminooxy- containing platform compound for inhibitor design | 分子名称: | PROTEIN-TYROSINE PHOSPHATASE YOPH, [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM | 著者 | Lountos, G.T, Bahta, M, Dyas, B, Ulrich, R.G, Waugh, D.S, Burke, T.R. | 登録日 | 2010-12-14 | 公開日 | 2011-03-16 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Utilization of Nitrophenylphosphates and Oxime-Based Ligation for the Development of Nanomolar Affinity Inhibitors of the Yersinia Pestis Outer Protein H (Yoph) Phosphatase. J.Med.Chem., 54, 2011
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2YDU
| Crystal structure of YopH in complex with 3-(1,1-dioxido-3- oxoisothiazolidin-5-yl)benzaldeyde | 分子名称: | 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE, OUTER PROTEIN H PHOSPHATASE | 著者 | Lountos, G.T, Kim, S.E, Bahta, M, Ulrich, R.G, Waugh, D.S, Burke, T.R. | 登録日 | 2011-03-24 | 公開日 | 2011-11-02 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Isothiazolidinone (Izd) as a Phosphoryl Mimetic in Inhibitors of the Yersinia Pestis Protein Tyrosine Phosphatase Yoph. Acta Crystallogr.,Sect.D, 67, 2011
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7UFZ
| Crystal structure of TDP1 complexed with compound XZ768 | 分子名称: | (4-{[(4S)-2-phenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)phosphonic acid, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | 著者 | Lountos, G.T, Zhao, X.Z, Wang, W, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | 登録日 | 2022-03-23 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.559 Å) | 主引用文献 | Phosphonic acid-containing inhibitors of tyrosyl-DNA phosphodiesterase 1. Front Chem, 10, 2022
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7UFY
| Crystal structure of TDP1 complexed with compound XZ766 | 分子名称: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, [(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid | 著者 | Lountos, G.T, Zhao, X.Z, Wang, W, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | 登録日 | 2022-03-23 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.584 Å) | 主引用文献 | Phosphonic acid-containing inhibitors of tyrosyl-DNA phosphodiesterase 1. Front Chem, 10, 2022
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3RQ7
| Polo-like kinase 1 Polo box domain in complex with a C6H5(CH2)8-derivatized peptide inhibitor | 分子名称: | C6H5(CH2)8-derivatized peptide inhibitor, Serine/threonine-protein kinase PLK1 | 著者 | Liu, F, Park, J.-E, Qian, W.-J, Lim, D.C, Graber, M, Berg, T, Yaffe, M.B, Lee, K.S, Burke Jr, T.R. | 登録日 | 2011-04-27 | 公開日 | 2011-07-20 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Serendipitous alkylation of a Plk1 ligand uncovers a new binding channel. Nat.Chem.Biol., 7, 2011
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6MJ5
| Crystal structure of Tdp1 catalytic domain in complex with compound XZ519 | 分子名称: | 1,2-ETHANEDIOL, 4-hydroxy-8-nitroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | 登録日 | 2018-09-20 | 公開日 | 2019-07-03 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.853 Å) | 主引用文献 | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6N17
| Crystal structure of Tdp1 catalytic domain in complex with compound XZ577 | 分子名称: | 1,2-ETHANEDIOL, 4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid, DIMETHYL SULFOXIDE, ... | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | 登録日 | 2018-11-08 | 公開日 | 2019-07-03 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.639 Å) | 主引用文献 | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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6N19
| Crystal structure of Tdp1 catalytic domain in complex with compound XZ578 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | 登録日 | 2018-11-08 | 公開日 | 2019-07-03 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.501 Å) | 主引用文献 | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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1BZC
| HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH TPI | 分子名称: | 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID, PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE) | 著者 | Groves, M.R, Yao, Z.J, Jr Burke, T.R, Barford, D. | 登録日 | 1998-10-27 | 公開日 | 1999-02-16 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Structural basis for inhibition of the protein tyrosine phosphatase 1B by phosphotyrosine peptide mimetics. Biochemistry, 37, 1998
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7MX1
| PLK-1 polo-box domain in complex with a high affinity macrocycle synthesized using a novel glutamic acid analog | 分子名称: | ACE-PRO-LEU-ALA-SER-TPO, N-[(4S)-4,5-diamino-5-oxopentyl]-10-phenyldecanamide, Serine/threonine-protein kinase PLK1 | 著者 | Grant, R.A, Hymel, D, Yaffe, M.B, Burke, T.R. | 登録日 | 2021-05-17 | 公開日 | 2022-03-30 | 最終更新日 | 2024-10-09 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Design and synthesis of a new orthogonally protected glutamic acid analog and its use in the preparation of high affinity polo-like kinase 1 polo-box domain - binding peptide macrocycles. Org.Biomol.Chem., 19, 2021
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8CW2
| Crystal structure of TDP1 complexed with compound XZ760 | 分子名称: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-({(4R)-7-phenyl-2-[4-(2-{[4-(pyridin-2-yl)phenyl]methoxy}ethyl)phenyl]imidazo[1,2-a]pyridin-3-yl}amino)benzene-1,2-dicarboxylic acid, ... | 著者 | Lountos, G.T, Zhao, X.Z, Wang, W, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | 登録日 | 2022-05-18 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.811 Å) | 主引用文献 | Identification of multidentate tyrosyl-DNA phosphodiesterase 1 (TDP1) inhibitors that simultaneously access the DNA, protein and catalytic-binding sites by oxime diversification. Rsc Chem Biol, 4, 2023
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8CVQ
| Crystal structure of TDP1 complexed with compound XZ761 | 分子名称: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid, ... | 著者 | Lountos, G.T, Zhao, X.Z, Wang, W, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | 登録日 | 2022-05-18 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Identification of multidentate tyrosyl-DNA phosphodiesterase 1 (TDP1) inhibitors that simultaneously access the DNA, protein and catalytic-binding sites by oxime diversification. Rsc Chem Biol, 4, 2023
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6DJD
| Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT1982 (single soak) | 分子名称: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | 登録日 | 2018-05-25 | 公開日 | 2019-05-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.777 Å) | 主引用文献 | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 2019
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6DHU
| Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT0911 from cocktail soak | 分子名称: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, benzene-1,2,4-tricarboxylic acid | 著者 | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | 登録日 | 2018-05-21 | 公開日 | 2019-05-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Identification of a ligand binding hot spot and structural motifs replicating aspects of tyrosyl-DNA phosphodiesterase I (TDP1) phosphoryl recognition by crystallographic fragment cocktail screening. Nucleic Acids Res., 47, 2019
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