4WME
 
 | | Crystal structure of catalytically inactive MERS-CoV 3CL Protease (C148A) in spacegroup C2 | | 分子名称: | 1,2-ETHANEDIOL, MERS-CoV 3CL protease | | 著者 | Lountos, G.T, Needle, D, Waugh, D.S. | | 登録日 | 2014-10-08 | | 公開日 | 2015-05-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity.
Acta Crystallogr.,Sect.D, 71, 2015
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4WMF
 | | Crystal structure of catalytically inactive MERS-CoV 3CL protease (C148A) in spacegroup P212121 | | 分子名称: | DI(HYDROXYETHYL)ETHER, MERS-CoV 3CL protease, TETRAETHYLENE GLYCOL | | 著者 | Lountos, G.T, Needle, D, Waugh, D.S. | | 登録日 | 2014-10-08 | | 公開日 | 2015-05-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity.
Acta Crystallogr.,Sect.D, 71, 2015
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4WMD
 | | Crystal structure of catalytically inactive MERS-CoV 3CL protease (C148A) in spacegroup C2221 | | 分子名称: | DI(HYDROXYETHYL)ETHER, ORF1a, PENTAETHYLENE GLYCOL, ... | | 著者 | Lountos, G.T, Needle, D, Waugh, D.S. | | 登録日 | 2014-10-08 | | 公開日 | 2015-05-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.585 Å) | | 主引用文献 | Structures of the Middle East respiratory syndrome coronavirus 3C-like protease reveal insights into substrate specificity.
Acta Crystallogr.,Sect.D, 71, 2015
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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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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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6N0N
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ574 | | 分子名称: | 1,2-ETHANEDIOL, 4-methylbenzene-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 | 2018-11-07 | | 公開日 | 2019-11-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.477 Å) | | 主引用文献 | Crystal structure of Tdp1 catalytic domain
To Be Published
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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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5F6D
 | | Crystal structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 6 | | 分子名称: | 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide, SUMO-conjugating enzyme UBC9 | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-05 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.553 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6W
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol) | | 分子名称: | 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9 | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-07 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.699 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6V
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol from fragment cocktail screen) | | 分子名称: | 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9 | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-07 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.492 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6E
 | | Crystal Structure of human Ubc9 (K48A/K49A/E54A) | | 分子名称: | 1,2-ETHANEDIOL, SUMO-conjugating enzyme UBC9 | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-05 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6U
 | | Crystal Structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 8 (JSS190B146) | | 分子名称: | SUMO-conjugating enzyme UBC9, ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-07 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.552 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6X
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole from cocktail screen) | | 分子名称: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-07 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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5F6Y
 | | Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole) | | 分子名称: | 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9 | | 著者 | Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. | | 登録日 | 2015-12-07 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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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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6N0O
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ523 | | 分子名称: | 1,2-ETHANEDIOL, 4-nitrobenzene-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 | 2018-11-07 | | 公開日 | 2019-11-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.943 Å) | | 主引用文献 | Crystal structure of Tdp1 catalytic domain
To Be Published
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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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6MYZ
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ520 | | 分子名称: | 1,2-ETHANEDIOL, 4-oxo-8-phenyl-1,4-dihydroquinoline-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 | 2018-11-02 | | 公開日 | 2019-11-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.661 Å) | | 主引用文献 | Structure of Tdp1 catalytic domain in complex with compound XZ520
To Be Published
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6MZ0
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ530 | | 分子名称: | 1,2-ETHANEDIOL, 5-hydroxypyrazine-2,3-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 | 2018-11-02 | | 公開日 | 2019-11-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.969 Å) | | 主引用文献 | Structure of Tdp1 catalytic domain in complex with compound XZ530
To Be Published
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6N0R
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ572 | | 分子名称: | 1,2-ETHANEDIOL, 4-(methylamino)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 | 2018-11-07 | | 公開日 | 2019-11-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.544 Å) | | 主引用文献 | Crystal structure of Tdp1 catalytic domain
To Be Published
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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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6N0D
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ575 | | 分子名称: | 1,2-ETHANEDIOL, 4-fluorobenzene-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 | 2018-11-07 | | 公開日 | 2019-11-13 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.453 Å) | | 主引用文献 | Crystal structure of Tdp1 catalytic domain in complex with compound XZ575
To Be Published
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