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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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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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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1ORJ
 | | FLAGELLAR EXPORT CHAPERONE | | Descriptor: | flagellar protein FliS | | Authors: | Evdokimov, A.G, Phan, J, Tropea, J.E, Routzahn, K.M, Peters III, H.K, Pokross, M, Waugh, D.S. | | Deposit date: | 2003-03-13 | | Release date: | 2003-09-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Similar modes of polypeptide recognition by export chaperones in flagellar biosynthesis and type III secretion
Nat.Struct.Biol., 10, 2003
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1ORY
 | | FLAGELLAR EXPORT CHAPERONE IN COMPLEX WITH ITS COGNATE BINDING PARTNER | | Descriptor: | Flagellin, PHOSPHATE ION, flagellar protein FliS | | Authors: | Evdokimov, A.G, Phan, J, Tropea, J.E, Routzahn, K.M, Peters III, H.K, Pokross, M, Waugh, D.S. | | Deposit date: | 2003-03-17 | | Release date: | 2003-09-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Similar modes of polypeptide recognition by export chaperones in flagellar biosynthesis and type III secretion
Nat.Struct.Biol., 10, 2003
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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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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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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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2QX0
 | | Crystal Structure of Yersinia pestis HPPK (Ternary Complex) | | Descriptor: | 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE, 7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, ... | | Authors: | Blaszczyk, J, Cherry, S, Tropea, J.E, Waugh, D.S, Ji, X. | | Deposit date: | 2007-08-10 | | Release date: | 2007-10-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure and activity of Yersinia pestis 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase as a novel target for the development of antiplague therapeutics.
Acta Crystallogr.,Sect.D, 63, 2007
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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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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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2YCR
 | | Crystal structure of checkpoint kinase 2 in complex with inhibitor PV976 | | Descriptor: | 1,3-BIS{4-[(1E)-N-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)ETHANEHYDRAZONOYL]PHENYL}UREA, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C.R, Pommier, Y, Shoemaker, R.H, Zhang, G, Waugh, D.S. | | Deposit date: | 2011-03-16 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
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2YCS
 | | Crystal structure of checkpoint kinase 2 in complex with PV788 | | Descriptor: | N-{4-[(1E)-N-CARBAMIMIDOYLETHANEHYDRAZONOYL]PHENYL}-1H-INDOLE-3-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C.R, Pommier, Y, Shoemaker, R.H, Zhang, G, Waugh, D.S. | | Deposit date: | 2011-03-16 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
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2Y96
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2YCF
 | | Crystal Structure of Checkpoint Kinase 2 in complex with Inhibitor PV1531 | | Descriptor: | (2E)-N-hydroxy-2-[1-(4-{[(4-{(1E)-1-[2-(N'-hydroxycarbamimidoyl)hydrazinylidene]ethyl}phenyl)carbamoyl]amino}phenyl)ethylidene]hydrazinecarboximidamide, MAGNESIUM ION, NITRATE ION, ... | | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C.R, Pommier, Y, Shoemaker, R.H, Zhang, G, Waugh, D.S. | | Deposit date: | 2011-03-14 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
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2YCQ
 | | Crystal structure of checkpoint kinase 2 in complex with inhibitor PV1115 | | Descriptor: | N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-7-NITRO-1H-INDOLE-2-CARBOXAMIDE, NITRATE ION, SERINE/THREONINE-PROTEIN KINASE CHK2 | | Authors: | Lountos, G.T, Jobson, A.G, Tropea, J.E, Self, C.R, Pommier, Y, Shoemaker, R.H, Zhang, G, Waugh, D.S. | | Deposit date: | 2011-03-16 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Characterization of Inhibitor Complexes with Checkpoint Kinase 2 (Chk2), a Drug Target for Cancer Therapy.
J.Struct.Biol., 176, 2011
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1HY5
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1K6Z
 | | Crystal Structure of the Yersinia Secretion Chaperone SycE | | Descriptor: | IMIDAZOLE, Type III secretion chaperone SycE | | Authors: | Evdokimov, A.G, Tropea, J.E, Routzahn, K.M, Waugh, D.S. | | Deposit date: | 2001-10-17 | | Release date: | 2001-10-31 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Three-dimensional structure of the type III secretion chaperone SycE from Yersinia pestis.
Acta Crystallogr.,Sect.D, 58, 2002
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2MZD
 | | Characterization of the p300 Taz2-p53 TAD2 Complex and Comparison with the p300 Taz2-p53 TAD1 Complex | | Descriptor: | Cellular tumor antigen p53, Histone acetyltransferase p300 | | Authors: | Miller Jenkins, L.M, Feng, H, Durell, S.R, Tagad, H.D, Mazur, S.J, Tropea, J.E, Bai, Y, Appella, E. | | Deposit date: | 2015-02-11 | | Release date: | 2015-03-25 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Characterization of the p300 Taz2-p53 TAD2 Complex and Comparison with the p300 Taz2-p53 TAD1 Complex.
Biochemistry, 54, 2015
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