8DUF
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8CW2
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![BU of 8cw2 by Molmil](/molmil-images/mine/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
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![BU of 8cvq by Molmil](/molmil-images/mine/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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7UFZ
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![BU of 7ufz by Molmil](/molmil-images/mine/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
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![BU of 7ufy by Molmil](/molmil-images/mine/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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6XBC
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6XBB
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7UPZ
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![BU of 7upz by Molmil](/molmil-images/mine/7upz) | Structural basis for cell type specific DNA binding of C/EBPbeta: the case of cell cycle inhibitor p15INK4b promoter | Descriptor: | CCAAT/enhancer-binding protein beta, DNA (5'-D(*AP*TP*TP*CP*TP*TP*AP*AP*GP*AP*AP*AP*GP*AP*CP*G)-3'), DNA (5'-D(*TP*CP*GP*TP*CP*TP*TP*TP*CP*TP*TP*AP*AP*GP*AP*A)-3') | Authors: | Lountos, G.T, Cherry, S, Tropea, J.E, Wlodawer, A, Miller, M. | Deposit date: | 2022-04-18 | Release date: | 2022-11-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.487 Å) | Cite: | Structural basis for cell type specific DNA binding of C/EBP beta : The case of cell cycle inhibitor p15INK4b promoter. J.Struct.Biol., 214, 2022
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4AZ1
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![BU of 4az1 by Molmil](/molmil-images/mine/4az1) | Crystal structure of the Trypanosoma cruzi protein tyrosine phosphatase TcPTP1, a potential therapeutic target for Chagas' disease | Descriptor: | 1,2-ETHANEDIOL, FORMIC ACID, TYROSINE SPECIFIC PROTEIN PHOSPHATASE | Authors: | Lountos, G.T, Tropea, J.E, Waugh, D.S. | Deposit date: | 2012-06-22 | Release date: | 2012-11-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.181 Å) | Cite: | Structure of the Trypanosoma Cruzi Protein Tyrosine Phosphatase Tcptp1, a Potential Therapeutic Target for Chagas' Disease. Mol.Biochem.Parasitol., 187, 2012
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4A0E
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4Y2E
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![BU of 4y2e by Molmil](/molmil-images/mine/4y2e) | Crystal structure of the catalytic domain of human dual-specificity phosphatase 7 (C232S) | Descriptor: | Dual specificity protein phosphatase 7, PHOSPHATE ION | Authors: | Lountos, G.T, Austin, B.P, Tropea, J.E, Waugh, D.S. | Deposit date: | 2015-02-09 | Release date: | 2015-06-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structure of human dual-specificity phosphatase 7, a potential cancer drug target. Acta Crystallogr.,Sect.F, 71, 2015
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4WMD
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![BU of 4wmd by Molmil](/molmil-images/mine/4wmd) | Crystal structure of catalytically inactive MERS-CoV 3CL protease (C148A) in spacegroup C2221 | Descriptor: | DI(HYDROXYETHYL)ETHER, ORF1a, PENTAETHYLENE GLYCOL, ... | Authors: | Lountos, G.T, Needle, D, Waugh, D.S. | Deposit date: | 2014-10-08 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.585 Å) | Cite: | 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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4WOH
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![BU of 4woh by Molmil](/molmil-images/mine/4woh) | Structure of of human dual-specificity phosphatase 22 (E24A/K28A/K30A/C88S) complexed with 4-nitrophenolphosphate | Descriptor: | 1,2-ETHANEDIOL, 4-NITROPHENYL PHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Lountos, G.T, Cherry, S, Tropea, J.E, Waugh, D.S. | Deposit date: | 2014-10-15 | Release date: | 2015-02-18 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Structural analysis of human dual-specificity phosphatase 22 complexed with a phosphotyrosine-like substrate. Acta Crystallogr.,Sect.F, 71, 2015
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4WMF
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![BU of 4wmf by Molmil](/molmil-images/mine/4wmf) | Crystal structure of catalytically inactive MERS-CoV 3CL protease (C148A) in spacegroup P212121 | Descriptor: | DI(HYDROXYETHYL)ETHER, MERS-CoV 3CL protease, TETRAETHYLENE GLYCOL | Authors: | Lountos, G.T, Needle, D, Waugh, D.S. | Deposit date: | 2014-10-08 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | 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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4WME
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![BU of 4wme by Molmil](/molmil-images/mine/4wme) | Crystal structure of catalytically inactive MERS-CoV 3CL Protease (C148A) in spacegroup C2 | Descriptor: | 1,2-ETHANEDIOL, MERS-CoV 3CL protease | Authors: | Lountos, G.T, Needle, D, Waugh, D.S. | Deposit date: | 2014-10-08 | Release date: | 2015-05-13 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | 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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6W4R
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![BU of 6w4r by Molmil](/molmil-images/mine/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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6W7L
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![BU of 6w7l by Molmil](/molmil-images/mine/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
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![BU of 6w7k by Molmil](/molmil-images/mine/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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6W7J
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![BU of 6w7j by Molmil](/molmil-images/mine/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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2BF3
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![BU of 2bf3 by Molmil](/molmil-images/mine/2bf3) | Crystal structure of a toluene 4-monooxygenase catalytic effector protein variant missing ten N-terminal residues (delta-N10 T4moD) | Descriptor: | HEPTANE-1,2,3-TRIOL, TOLUENE-4-MONOOXYGENASE SYSTEM PROTEIN D | Authors: | Lountos, G.T, Mitchell, K.H, Studts, J.M, Fox, B.G, Orville, A.M. | Deposit date: | 2004-12-03 | Release date: | 2005-05-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal Structures and Functional Studies of T4Mod, the Toluene 4-Monooxygenase Catalytic Effector Protein Biochemistry, 44, 2005
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2BF5
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![BU of 2bf5 by Molmil](/molmil-images/mine/2bf5) | Crystal structure of a toluene 4-monooxygenase catalytic effector protein variant missing four N-terminal residues (delta-N4 T4moD) | Descriptor: | TOLUENE-4-MONOOXYGENASE SYSTEM PROTEIN D | Authors: | Lountos, G.T, Mitchell, K.H, Studts, J.M, Fox, B.G, Orville, A.M. | Deposit date: | 2004-12-03 | Release date: | 2005-05-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Crystal Structures and Functional Studies of T4Mod, the Toluene 4-Monooxygenase Catalytic Effector Protein Biochemistry, 44, 2005
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6DJH
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![BU of 6djh by Molmil](/molmil-images/mine/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
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![BU of 6dji by Molmil](/molmil-images/mine/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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