8CW2
 
 | | Crystal structure of TDP1 complexed with compound XZ760 | | Descriptor: | 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, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Wang, W, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | | Deposit date: | 2022-05-18 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.811 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Wang, W, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | | Deposit date: | 2022-05-18 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | 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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9CA1
 | | Human TOP3B-TDRD3 core complex in DNA religation state | | Descriptor: | DNA (5'-D(*AP*TP*T)-3'), DNA (5'-D(P*TP*AP*CP*TP*AP*AP*A)-3'), DNA topoisomerase 3-beta-1, ... | | Authors: | Yang, X, Chen, X, Yang, W, Pommier, Y. | | Deposit date: | 2024-06-16 | | Release date: | 2024-07-17 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Structural Insights into human Topoisomerase 3-beta DNA and RNA catalytic cycles and topo-gate dynamics
To Be Published
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9CA0
 | | Human TOP3B-TDRD3 core complex in DNA pre-cleavage state | | Descriptor: | DNA (5'-D(*AP*TP*T)-3'), DNA (5'-D(P*TP*AP*CP*TP*AP*AP*A)-3'), DNA topoisomerase 3-beta-1, ... | | Authors: | Yang, X, Chen, X, Yang, W, Pommier, Y. | | Deposit date: | 2024-06-16 | | Release date: | 2024-07-17 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.48 Å) | | Cite: | Structural Insights into human Topoisomerase 3-beta DNA and RNA catalytic cycles and topo-gate dynamics
To Be Published
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9C9Y
 | | Human TOP3B-TDRD3 core complex in DNA pre-cleavage state | | Descriptor: | DNA (5'-D(P*AP*CP*TP*AP*AP*AP*AP*T)-3'), DNA topoisomerase 3-beta-1, MANGANESE (II) ION, ... | | Authors: | Yang, X, Chen, X, Yang, W, Pommier, Y. | | Deposit date: | 2024-06-16 | | Release date: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Structural Insights into human Topoisomerase 3-beta DNA and RNA catalytic cycles and topo-gate dynamics
To Be Published
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1LPQ
 | | Human DNA Topoisomerase I (70 Kda) In Non-Covalent Complex With A 22 Base Pair DNA Duplex Containing an 8-oxoG Lesion | | Descriptor: | 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*TP*TP*(8OG)P*GP*AP*AP*AP*AP*AP*TP*TP*TP*TP*T)-3', 5'-D(*AP*AP*AP*AP*AP*TP*TP*TP*TP*TP*CP*CP*AP*AP*GP*TP*CP*TP*TP*TP*TP*T)-3', DNA topoisomerase I | | Authors: | Lesher, D.T, Pommier, Y, Stewart, L, Redinbo, M.R. | | Deposit date: | 2002-05-08 | | Release date: | 2002-08-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.14 Å) | | Cite: | 8-Oxoguanine rearranges the active site of human topoisomerase I
Proc.Natl.Acad.Sci.USA, 99, 2002
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2W0J
 | | Crystal structure of Chk2 in complex with NSC 109555, a specific inhibitor | | Descriptor: | 4,4'-DIACETYLDIPHENYLUREA-BIS(GUANYLHYDRAZONE), NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | Authors: | Lountos, G.T, Tropea, J.E, Zhang, D, Jobson, A.G, Pommier, Y, Shoemaker, R.H, Waugh, D.S. | | Deposit date: | 2008-08-18 | | Release date: | 2009-02-10 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of Checkpoint Kinase 2 in Complex with Nsc 109555, a Potent and Selective Inhibitor
Protein Sci., 18, 2009
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1NH3
 | | Human Topoisomerase I Ara-C Complex | | Descriptor: | 5'-D(*(GNG)P*GP*AP*AP*AP*AP*AP*UP*UP*UP*UP*T)-3', 5'-D(*AP*AP*AP*AP*AP*GP*AP*CP*UP*(UBB))-3', 5'-D(*AP*AP*AP*AP*AP*TP*UP*UP*UP*UP*CP*(CAR)P*AP*AP*GP*UP*CP*UP*UP*UP*UP*T)-3', ... | | Authors: | Chrencik, J.E, Burgin, A.B, Pommier, Y, Stewart, L, Redinbo, M.R. | | Deposit date: | 2002-12-18 | | Release date: | 2003-03-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Impact of the Leukemia Drug 1-beta-D-Arabinofuranosylcytosine (Ara-C) on the Covalent Human Topoisomerase I-DNA Complex
J.Biol.Chem., 278, 2003
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7UFZ
 | | Crystal structure of TDP1 complexed with compound XZ768 | | Descriptor: | (4-{[(4S)-2-phenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)phosphonic acid, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Wang, W, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | | Deposit date: | 2022-03-23 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.559 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, [(4-{[(4S)-2,7-diphenylimidazo[1,2-a]pyridin-3-yl]amino}phenyl)methyl]phosphonic acid | | Authors: | Lountos, G.T, Zhao, X.Z, Wang, W, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R. | | Deposit date: | 2022-03-23 | | Release date: | 2023-04-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.584 Å) | | Cite: | Phosphonic acid-containing inhibitors of tyrosyl-DNA phosphodiesterase 1.
Front Chem, 10, 2022
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9B3B
 | | Structure of TDP1 complexed with compound IB09 | | Descriptor: | (8M)-8-{4-(benzylcarbamoyl)-2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke, T.R. | | Deposit date: | 2024-03-18 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure of TDP1 complexed with compound IB09
To Be Published
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6W7L
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ632p | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.856 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 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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2W7X
 | | Cellular inhibition of checkpoint kinase 2 and potentiation of cytotoxic drugs by novel Chk2 inhibitor PV1019 | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide, ... | | Authors: | Jobson, A.G, Lountos, G.T, Lorenzi, P.L, Llamas, J, Connelly, J, Tropea, J.E, Onda, A, Kondapaka, S, Zhang, G, Caplen, N.J, Caredellina, J.H, Monks, A, Self, C, Waugh, D.S, Shoemaker, R.H, Pommier, Y. | | Deposit date: | 2009-01-06 | | Release date: | 2009-09-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Cellular Inhibition of Chk2 Kinase and Potentiation of Camptothecins and Radiation by the Novel Chk2 Inhibitor Pv1019.
J.Pharmacol.Exp.Ther., 331, 2009
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8V0C
 | | Structure of TDP1 catalytic domain complexed with compound IB06 | | Descriptor: | (8M)-8-(2-{[2-(fluorosulfonyl)ethyl]amino}phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke Jr, T.R. | | Deposit date: | 2023-11-17 | | Release date: | 2024-09-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structures of TDP1 complexed with inhibitors
To Be Published
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8UZZ
 | | Structure of TDP1 catalytic domain complexed with compound IB03 | | Descriptor: | (8M)-8-{2-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke Jr, T.R. | | Deposit date: | 2023-11-16 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Structureal analysis of TDP1 in complex with inhbitors
To Be Published
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8V0B
 | | Structure of TDP1 catalytic domain complexed with compound IB05 | | Descriptor: | 1,2-ETHANEDIOL, 8-{4-[(fluorosulfonyl)oxy]phenyl}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke Jr, T.R. | | Deposit date: | 2023-11-17 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structures of TDP1 complexed with inhibitors
To Be Published
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8UV1
 | | Structure of TDP1 complexed with compound IB01 | | Descriptor: | 1,2-ETHANEDIOL, 8-(fluorosulfonyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke, T.R. | | Deposit date: | 2023-11-02 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure of TDP1 complexed with compound IB01
To Be Published
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8UZV
 | | Structure of TDP1 catalytic domain complexed with compound IB02 | | Descriptor: | 1,2-ETHANEDIOL, 8-{[2-(fluorosulfonyl)ethyl]amino}-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Barakat, I, Wang, W, Agama, K, Al Mahmud, M.R, Pommier, Y, Burke Jr, T.R. | | Deposit date: | 2023-11-16 | | Release date: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.846 Å) | | Cite: | Structure of TDP1 catalytic domain complexed with compound IB02
To Be Published
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6MJ5
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ519 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-nitroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-09-20 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, 4-nitrobenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-11-07 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.943 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-11-08 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.501 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, 4-oxo-8-phenyl-1,4-dihydroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-11-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.661 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, 5-hydroxypyrazine-2,3-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1 | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-11-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.969 Å) | | Cite: | 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 | | Descriptor: | 1,2-ETHANEDIOL, 4-(methylamino)benzene-1,2-dicarboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S. | | Deposit date: | 2018-11-07 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.544 Å) | | Cite: | Crystal structure of Tdp1 catalytic domain
To Be Published
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