2W0J
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![BU of 2w0j by Molmil](/molmil-images/mine/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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2WGP
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![BU of 2wgp by Molmil](/molmil-images/mine/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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2Y2F
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![BU of 2y2f by Molmil](/molmil-images/mine/2y2f) | Crystal structure of Yersinia pestis YopH in complex with an aminooxy- containing platform compound for inhibitor design | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE YOPH, [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM | Authors: | Lountos, G.T, Bahta, M, Dyas, B, Ulrich, R.G, Waugh, D.S, Burke, T.R. | Deposit date: | 2010-12-14 | Release date: | 2011-03-16 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Utilization of Nitrophenylphosphates and Oxime-Based Ligation for the Development of Nanomolar Affinity Inhibitors of the Yersinia Pestis Outer Protein H (Yoph) Phosphatase. J.Med.Chem., 54, 2011
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6MJ5
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![BU of 6mj5 by Molmil](/molmil-images/mine/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
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![BU of 6n19 by Molmil](/molmil-images/mine/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
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![BU of 6myz by Molmil](/molmil-images/mine/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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6N17
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![BU of 6n17 by Molmil](/molmil-images/mine/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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6MZ0
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![BU of 6mz0 by Molmil](/molmil-images/mine/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
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![BU of 6n0r by Molmil](/molmil-images/mine/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
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![BU of 6n0d by Molmil](/molmil-images/mine/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
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![BU of 6n0n by Molmil](/molmil-images/mine/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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6N0O
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![BU of 6n0o by Molmil](/molmil-images/mine/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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2Y96
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![BU of 2y96 by Molmil](/molmil-images/mine/2y96) | |
2YCR
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![BU of 2ycr by Molmil](/molmil-images/mine/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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2YCF
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![BU of 2ycf by Molmil](/molmil-images/mine/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
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![BU of 2ycq by Molmil](/molmil-images/mine/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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2YCS
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![BU of 2ycs by Molmil](/molmil-images/mine/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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2YDU
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![BU of 2ydu by Molmil](/molmil-images/mine/2ydu) | Crystal structure of YopH in complex with 3-(1,1-dioxido-3- oxoisothiazolidin-5-yl)benzaldeyde | Descriptor: | 3-[(2S)-1,1-DIOXIDO-4-OXOTETRAHYDROTHIOPHEN-2-YL]BENZALDEHYDE, OUTER PROTEIN H PHOSPHATASE | Authors: | Lountos, G.T, Kim, S.E, Bahta, M, Ulrich, R.G, Waugh, D.S, Burke, T.R. | Deposit date: | 2011-03-24 | Release date: | 2011-11-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Isothiazolidinone (Izd) as a Phosphoryl Mimetic in Inhibitors of the Yersinia Pestis Protein Tyrosine Phosphatase Yoph. Acta Crystallogr.,Sect.D, 67, 2011
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2JBV
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![BU of 2jbv by Molmil](/molmil-images/mine/2jbv) | Crystal structure of choline oxidase reveals insights into the catalytic mechanism | Descriptor: | CHOLINE OXIDASE, DIMETHYL SULFOXIDE, UNKNOWN ATOM OR ION, ... | Authors: | Lountos, G.T, Fan, F, Gadda, G, Orville, A.M. | Deposit date: | 2006-12-13 | Release date: | 2007-12-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Role of Glu312 in Binding and Positioning of the Substrate for the Hydride Transfer Reaction in Choline Oxidase. Biochemistry, 47, 2008
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2JLH
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![BU of 2jlh by Molmil](/molmil-images/mine/2jlh) | Crystal Structure of the Cytoplasmic domain of Yersinia Pestis YscU N263A mutant | Descriptor: | PENTAETHYLENE GLYCOL, YOP PROTEINS TRANSLOCATION PROTEIN U | Authors: | Lountos, G.T, Austin, B.P, Nallamsetty, S, Waugh, D.S. | Deposit date: | 2008-09-09 | Release date: | 2009-02-03 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Atomic Resolution Structure of the Cytoplasmic Domain of Yersinia Pestis Yscu, a Regulatory Switch Involved in Type III Secretion. Protein Sci., 18, 2009
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2JLJ
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![BU of 2jlj by Molmil](/molmil-images/mine/2jlj) | Crystal Structure of the cytoplasmic domain of Yersinia pestis YscU N263A P264A mutant | Descriptor: | YOP PROTEINS TRANSLOCATION PROTEIN U | Authors: | Lountos, G.T, Austin, B.P, Nallamsetty, S, Waugh, D.S. | Deposit date: | 2008-09-09 | Release date: | 2009-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Atomic Resolution Structure of the Cytoplasmic Domain of Yersinia Pestis Yscu, a Regulatory Switch Involved in Type III Secretion. Protein Sci., 18, 2009
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2JLI
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![BU of 2jli by Molmil](/molmil-images/mine/2jli) | Atomic resolution structure of the cytoplasmic domain of Yersinia pestis YscU, a regulatory switch involved in type III secretion | Descriptor: | YOP PROTEINS TRANSLOCATION PROTEIN | Authors: | Lountos, G.T, Austin, B.P, Nallamsetty, S, Waugh, D.S. | Deposit date: | 2008-09-09 | Release date: | 2009-02-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Atomic Resolution Structure of the Cytoplasmic Domain of Yersinia Pestis Yscu, a Regulatory Switch Involved in Type III Secretion. Protein Sci., 18, 2009
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6RIZ
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![BU of 6riz by Molmil](/molmil-images/mine/6riz) | Crystal structure of gp41-1 intein (C1A, F65W, D107C) | Descriptor: | gp41-1 intein | Authors: | Beyer, H.M, Lountos, G.T, Mikula, M.K, Wlodawer, A, Iwai, H. | Deposit date: | 2019-04-25 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The Convergence of the Hedgehog/Intein Fold in Different Protein Splicing Mechanisms. Int J Mol Sci, 21, 2020
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6RIX
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![BU of 6rix by Molmil](/molmil-images/mine/6rix) | Crystal structure of MchDnaB-1 intein | Descriptor: | CHLORIDE ION, Replicative DNA helicase | Authors: | Beyer, H.M, Lountos, G.T, Mikula, M.K, Wlodawer, A, Iwai, H. | Deposit date: | 2019-04-25 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.655 Å) | Cite: | The Convergence of the Hedgehog/Intein Fold in Different Protein Splicing Mechanisms. Int J Mol Sci, 21, 2020
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6RIY
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![BU of 6riy by Molmil](/molmil-images/mine/6riy) | Crystal structure of MchDnaB-1 intein (N145AA) | Descriptor: | CHLORIDE ION, Replicative DNA helicase | Authors: | Beyer, H.M, Lountos, G.T, Mikula, M.K, Wlodawer, A, Iwai, H. | Deposit date: | 2019-04-25 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The Convergence of the Hedgehog/Intein Fold in Different Protein Splicing Mechanisms. Int J Mol Sci, 21, 2020
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