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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8DHJ
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8DHI
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8EVK
 | | Crystal structure of Helicobacter pylori dihydroneopterin aldolase (DHNA) | | Descriptor: | 1,2-ETHANEDIOL, Dihydroneopterin aldolase, PTERINE | | Authors: | Shaw, G.X, Cherry, S, Tropea, J.E, Ji, X. | | Deposit date: | 2022-10-20 | | Release date: | 2023-03-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure of Helicobacter pylori dihydroneopterin aldolase suggests a fragment-based strategy for isozyme-specific inhibitor design.
Curr Res Struct Biol, 5, 2023
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6W4R
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ633p | | Descriptor: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid, ... | | Authors: | Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S. | | Deposit date: | 2020-03-11 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | Tdp1 catalytic domain
To Be Published
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6W7J
 | | Structure of Tdp1 catalytic domain in complex with inhibitor XZ635p | | Descriptor: | 1,2-ETHANEDIOL, 4-{[2-(2-hydroxyphenyl)imidazo[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 (1.489 Å) | | Cite: | Tdp1 catalytic domain
To Be Published
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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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2WGP
 | | Crystal structure of human dual specificity phosphatase 14 | | Descriptor: | DUAL SPECIFICITY PROTEIN PHOSPHATASE 14, PHOSPHATE ION | | Authors: | Lountos, G.T, Tropea, J.E, Cherry, S, Waugh, D.S. | | Deposit date: | 2009-04-22 | | Release date: | 2009-10-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Overproduction, Purification and Structure Determination of Human Dual-Specificity Phosphatase 14.
Acta Crystallogr.,Sect.D, 65, 2009
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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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2Y96
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6APX
 | | Crystal structure of human dual specificity phosphatase 1 catalytic domain (C258S) as a maltose binding protein fusion in complex with the monobody YSX1 | | Descriptor: | GLYCEROL, Maltose-binding periplasmic protein,Dual specificity protein phosphatase 1, Monobody YSX1, ... | | Authors: | Gumpena, R, Lountos, G.T, Sreejith, R.K, Tropea, J.E, Cherry, S, Waugh, D.S. | | Deposit date: | 2017-08-18 | | Release date: | 2017-11-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.491 Å) | | Cite: | Crystal structure of the human dual specificity phosphatase 1 catalytic domain.
Protein Sci., 27, 2018
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6DIM
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT1982 from cocktail soak | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-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: | 2018-05-23 | | Release date: | 2019-05-29 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.81 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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6DJD
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT1982 (single soak) | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-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: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.777 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., 2019
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6DHU
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment ZT0911 from cocktail soak | | Descriptor: | 1,2-ETHANEDIOL, Tyrosyl-DNA phosphodiesterase 1, benzene-1,2,4-tricarboxylic acid | | 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: | 2018-05-21 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 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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6DIE
 | | Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment benzene-1,2,4-tricarboxylic acid from single soak | | Descriptor: | 1,2-ETHANEDIOL, Tdp1 catalytic domain (residues 149-609), benzene-1,2,4-tricarboxylic acid | | 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: | 2018-05-23 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.78 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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6DJF
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ502 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxyquinoline-3,8-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: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.67 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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6DJE
 | | Crystal structure of Tdp1 catalytic domain in complex with Sigma Aldrich compound CDS010292 | | Descriptor: | 1,2-ETHANEDIOL, 4-hydroxy-8-(propan-2-yl)quinoline-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: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.705 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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6DJH
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ515 | | Descriptor: | 1,2-ETHANEDIOL, 8-bromo-4-oxo-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: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.918 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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6DJI
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ522 | | Descriptor: | 1,2-ETHANEDIOL, 3-hydroxybenzene-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: | 2018-05-25 | | Release date: | 2019-05-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 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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