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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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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1BZH
 | | Cyclic peptide inhibitor of human PTP1B | | Descriptor: | PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE 1B INHIBITOR), PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE 1B) | | Authors: | Groves, M.R, Yao, Z.J, Burke Jr, T.R, Barford, D. | | Deposit date: | 1998-10-28 | | Release date: | 1999-02-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for inhibition of the protein tyrosine phosphatase 1B by phosphotyrosine peptide mimetics.
Biochemistry, 37, 1998
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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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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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6N0D
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ575 | | Descriptor: | 1,2-ETHANEDIOL, 4-fluorobenzene-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: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.453 Å) | | Cite: | Crystal structure of Tdp1 catalytic domain in complex with compound XZ575
To Be Published
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6N0N
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ574 | | Descriptor: | 1,2-ETHANEDIOL, 4-methylbenzene-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 (1.477 Å) | | Cite: | Crystal structure of Tdp1 catalytic domain
To Be Published
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6D4F
 | | Crystal structure of PTP epsilon D2 domain (A455N/V457Y/E597D) | | Descriptor: | PENTAETHYLENE GLYCOL, Receptor-type tyrosine-protein phosphatase epsilon | | Authors: | Lountos, G.T, Raran-Kurussi, S, Zhao, B.M, Dyas, B.K, Austin, B.P, Burke Jr, T.R, Ulrich, R.G, Waugh, D.S. | | Deposit date: | 2018-04-18 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.909 Å) | | Cite: | High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design.
Acta Crystallogr D Struct Biol, 74, 2018
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6D4D
 | | Crystal structure of the PTP epsilon D1 domain | | Descriptor: | Receptor-type tyrosine-protein phosphatase epsilon | | Authors: | Lountos, G.T, Raran-Kurussi, S, Zhao, B.M, Dyas, B.K, Austin, B.P, Burke Jr, T.R, Ulrich, R.G, Waugh, D.S. | | Deposit date: | 2018-04-18 | | Release date: | 2018-10-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.765 Å) | | Cite: | High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design.
Acta Crystallogr D Struct Biol, 74, 2018
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6D3F
 | | Crystal Structure of the PTP epsilon D2 domain | | Descriptor: | Receptor-type tyrosine-protein phosphatase epsilon | | Authors: | Lountos, G.T, Raran-Kurussi, S, Zhao, B.M, Dyas, B.K, Austin, B.P, Burke Jr, T.R, Ulrich, R.G, Waugh, D.S. | | Deposit date: | 2018-04-16 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.271 Å) | | Cite: | High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design.
Acta Crystallogr D Struct Biol, 74, 2018
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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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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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7MX1
 | | PLK-1 polo-box domain in complex with a high affinity macrocycle synthesized using a novel glutamic acid analog | | Descriptor: | ACE-PRO-LEU-ALA-SER-TPO, N-[(4S)-4,5-diamino-5-oxopentyl]-10-phenyldecanamide, Serine/threonine-protein kinase PLK1 | | Authors: | Grant, R.A, Hymel, D, Yaffe, M.B, Burke, T.R. | | Deposit date: | 2021-05-17 | | Release date: | 2022-03-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | 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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1BZC
 | | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH TPI | | Descriptor: | 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID, PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE) | | Authors: | Groves, M.R, Yao, Z.J, Jr Burke, T.R, Barford, D. | | Deposit date: | 1998-10-27 | | Release date: | 1999-02-16 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural basis for inhibition of the protein tyrosine phosphatase 1B by phosphotyrosine peptide mimetics.
Biochemistry, 37, 1998
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3RQ7
 | | Polo-like kinase 1 Polo box domain in complex with a C6H5(CH2)8-derivatized peptide inhibitor | | Descriptor: | C6H5(CH2)8-derivatized peptide inhibitor, Serine/threonine-protein kinase PLK1 | | Authors: | 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. | | Deposit date: | 2011-04-27 | | Release date: | 2011-07-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Serendipitous alkylation of a Plk1 ligand uncovers a new binding channel.
Nat.Chem.Biol., 7, 2011
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4DFW
 | | Oxime-based Post Solid-phase Peptide Diversification: Identification of High Affinity Polo-like Kinase 1 (Plk1) Polo-box Domain Binding Peptides | | Descriptor: | CHLORIDE ION, Peptide, Serine/threonine-protein kinase PLK1 | | Authors: | Liu, F, Park, J.-E, Qian, W.-J, Lim, D, Gr ber, M, Berg, T, Yaffe, M.B, Lee, K.S, Burke Jr, T.R. | | Deposit date: | 2012-01-24 | | Release date: | 2012-03-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Oxime-based Post Solid-phase Peptide Diversification: Identification of High Affinity Polo-like Kinase 1 (Plk1) Polo-box Domain Binding Peptides
Chem.Biol., 2012
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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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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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6N17
 | | Crystal structure of Tdp1 catalytic domain in complex with compound XZ577 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3-carboxypropanoyl)amino]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: | 2018-11-08 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.639 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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