8SK1
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![BU of 8sk1 by Molmil](/molmil-images/mine/8sk1) | Bacillus anthracis HPPK in complex with bisubstrate inhibitor HP-73 | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine diphosphokinase, 5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine | Authors: | Shaw, G.X, Tropea, J.E, Shi, G, Waugh, D.S, Ji, X. | Deposit date: | 2023-04-18 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of Bacillus anthracis HPPK in complex with bisubstrate inhibitor HP-73 To be published
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8SZD
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![BU of 8szd by Molmil](/molmil-images/mine/8szd) | Crystal structure of Yersinia pestis dihydrofolate reductase at 1.25-A resolution | Descriptor: | CHLORIDE ION, Dihydrofolate reductase, MAGNESIUM ION, ... | Authors: | Shaw, G.X, Cherry, S, Tropea, J.E, Waugh, D.S, Ji, X. | Deposit date: | 2023-05-29 | Release date: | 2023-06-07 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structure of Yersinia pestis dihydrofolate reductase at 1.25-A resolution To be published
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2NUF
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![BU of 2nuf by Molmil](/molmil-images/mine/2nuf) | Crystal structure of RNase III from Aquifex aeolicus complexed with ds-RNA at 2.5-Angstrom Resolution | Descriptor: | 28-MER, MAGNESIUM ION, Ribonuclease III | Authors: | Gan, J.H, Shaw, G, Tropea, J.E, Waugh, D.S, Court, D.L, Ji, X. | Deposit date: | 2006-11-09 | Release date: | 2007-11-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A stepwise model for double-stranded RNA processing by ribonuclease III. Mol.Microbiol., 67, 2007
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2NUG
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![BU of 2nug by Molmil](/molmil-images/mine/2nug) | Crystal structure of RNase III from Aquifex aeolicus complexed with ds-RNA at 1.7-Angstrom Resolution | Descriptor: | 5'-R(P*AP*AP*GP*GP*UP*CP*AP*UP*UP*CP*G)-3', 5'-R(P*AP*GP*UP*GP*GP*CP*CP*UP*UP*GP*C)-3', MAGNESIUM ION, ... | Authors: | Gan, J.H, Shaw, G, Tropea, J.E, Waugh, D.S, Court, D.L, Ji, X. | Deposit date: | 2006-11-09 | Release date: | 2007-11-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A stepwise model for double-stranded RNA processing by ribonuclease III. Mol.Microbiol., 67, 2007
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2QX0
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![BU of 2qx0 by Molmil](/molmil-images/mine/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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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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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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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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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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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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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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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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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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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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2NUE
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![BU of 2nue by Molmil](/molmil-images/mine/2nue) | Crystal structure of RNase III from Aquifex aeolicus complexed with ds-RNA at 2.9-Angstrom Resolution | Descriptor: | 46-MER, Ribonuclease III | Authors: | Gan, J.H, Shaw, G, Tropea, J.E, Waugh, D.S, Court, D.L, Ji, X. | Deposit date: | 2006-11-09 | Release date: | 2007-11-20 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | A stepwise model for double-stranded RNA processing by ribonuclease III. Mol.Microbiol., 67, 2007
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2MZD
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![BU of 2mzd by Molmil](/molmil-images/mine/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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2P4D
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![BU of 2p4d by Molmil](/molmil-images/mine/2p4d) | |
2P58
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![BU of 2p58 by Molmil](/molmil-images/mine/2p58) | Structure of the Yersinia pestis Type III secretion system needle protein YscF in complex with its chaperones YscE/YscG | Descriptor: | Putative type III secretion protein YscE, Putative type III secretion protein YscF, Putative type III secretion protein YscG | Authors: | Sun, P, Austin, B.P, Tropea, J.E, Waugh, D.S. | Deposit date: | 2007-03-14 | Release date: | 2008-03-04 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural characterization of the Yersinia pestis type III secretion system needle protein YscF in complex with its heterodimeric chaperone YscE/YscG. J.Mol.Biol., 377, 2008
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1K6Z
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![BU of 1k6z by Molmil](/molmil-images/mine/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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1LYV
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![BU of 1lyv by Molmil](/molmil-images/mine/1lyv) | High-resolution structure of the catalytically inactive yersinia tyrosine phosphatase C403A mutant in complex with phosphate. | Descriptor: | CHLORIDE ION, PHOSPHATE ION, PROTEIN-TYROSINE PHOSPHATASE YOPH | Authors: | Evdokimov, A.G, Waugh, D.S, Routzahn, K, Tropea, J, Cherry, S. | Deposit date: | 2002-06-08 | Release date: | 2002-07-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.363 Å) | Cite: | High-resolution structure of the catalytically inactive yersinia tyrosine phosphatase C403A mutant in complex with phosphate. To be Published
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6DIM
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![BU of 6dim by Molmil](/molmil-images/mine/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
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![BU of 6djd by Molmil](/molmil-images/mine/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
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![BU of 6dhu by Molmil](/molmil-images/mine/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
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![BU of 6die by Molmil](/molmil-images/mine/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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