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4O6W
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BU of 4o6w by Molmil
Peptide-Based Inhibitors of Plk1 Polo-box Domain
Descriptor: Peptide-Based inhibitor, Serine/threonine-protein kinase PLK1
Authors:Qian, W.-J, Park, J.-E, Lim, D.C, Park, S.-Y, Lee, K.-W, Yaffe, M.B, Lee, K.S, Burke, T.R.
Deposit date:2013-12-23
Release date:2014-12-03
Method:X-RAY DIFFRACTION (1.448 Å)
Cite:Mono-anionic phosphopeptides produced by unexpected histidine alkylation exhibit high plk1 polo-box domain-binding affinities and enhanced antiproliferative effects in hela cells.
Biopolymers, 102, 2014
6W7L
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BU of 6w7l by Molmil
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
6W7K
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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
2AOA
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BU of 2aoa by Molmil
Crystal structures of a high-affinity macrocyclic peptide mimetic in complex with the Grb2 SH2 domain
Descriptor: 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Growth factor receptor-bound protein 2
Authors:Phan, J, Shi, Z.D, Burke, T.R, Waugh, D.S.
Deposit date:2005-08-12
Release date:2005-10-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Crystal Structures of a High-affinity Macrocyclic Peptide Mimetic in Complex with the Grb2 SH2 Domain.
J.Mol.Biol., 353, 2005
2AOB
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Crystal structures of a high-affinity macrocyclic peptide mimetic in complex with the Grb2 SH2 domain
Descriptor: 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID, Growth factor receptor-bound protein 2
Authors:Phan, J, Shi, Z.D, Burke, T.R, Waugh, D.S.
Deposit date:2005-08-12
Release date:2005-10-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structures of a High-affinity Macrocyclic Peptide Mimetic in Complex with the Grb2 SH2 Domain.
J.Mol.Biol., 353, 2005
1X0N
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BU of 1x0n by Molmil
NMR structure of growth factor receptor binding protein SH2 domain complexed with the inhibitor
Descriptor: 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID, Growth factor receptor-bound protein 2
Authors:Ogura, K, Shiga, T, Yuzawa, S, Yokochi, M, Burke, T.R, Inagaki, F.
Deposit date:2005-03-24
Release date:2005-04-19
Last modified:2022-03-02
Method:SOLUTION NMR
Cite:NMR structure of growth factor receptor binding protein SH2 domain complexed with the inhibitor
To be Published
4X9V
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BU of 4x9v by Molmil
PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 3C
Descriptor: Phosphopeptide macrocycle 3C, Serine/threonine-protein kinase PLK1
Authors:Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R.
Deposit date:2014-12-11
Release date:2015-07-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.429 Å)
Cite:Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles.
Biopolymers, 104, 2015
4X9W
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BU of 4x9w by Molmil
PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 4C
Descriptor: Macrocyclic phosphopeptide 4C, Serine/threonine-protein kinase PLK1
Authors:Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R.
Deposit date:2014-12-11
Release date:2015-07-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles.
Biopolymers, 104, 2015
4X9R
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BU of 4x9r by Molmil
PLK-1 polo-box domain in complex with Bioactive Imidazolium-containing phosphopeptide macrocycle 3B
Descriptor: Phosphopeptide macrocycle 3B, Serine/threonine-protein kinase PLK1
Authors:Grant, R.A, Qian, W.-J, Yaffe, M.B, Burke, T.R.
Deposit date:2014-12-11
Release date:2015-07-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.398 Å)
Cite:Neighbor-directed histidine N ( tau )-alkylation: A route to imidazolium-containing phosphopeptide macrocycles.
Biopolymers, 104, 2015
2Y2F
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BU of 2y2f by Molmil
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
2YDU
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BU of 2ydu by Molmil
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
7UFZ
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BU of 7ufz by Molmil
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
7UFY
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BU of 7ufy by Molmil
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
1BZC
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BU of 1bzc by Molmil
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
8CVQ
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BU of 8cvq by Molmil
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
8CW2
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BU of 8cw2 by Molmil
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
3C5L
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BU of 3c5l by Molmil
Polo-like kinase 1 Polo box domain in complex with PPHSpT peptide
Descriptor: Peptide, Serine/threonine-protein kinase PLK1
Authors:Lim, D.C, Yaffe, M.B.
Deposit date:2008-01-31
Release date:2009-02-17
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1.
Nat.Struct.Mol.Biol., 16, 2009
6MJ5
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BU of 6mj5 by Molmil
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
6N19
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BU of 6n19 by Molmil
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
6N17
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BU of 6n17 by Molmil
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
7MX1
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BU of 7mx1 by Molmil
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:2023-10-18
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
3RQ7
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BU of 3rq7 by Molmil
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:2012-12-12
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Serendipitous alkylation of a Plk1 ligand uncovers a new binding channel.
Nat.Chem.Biol., 7, 2011
6AX4
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BU of 6ax4 by Molmil
Plk-1 polo-box domain in complex with histidine N(tau)-cyclized Macrocycle 5b.
Descriptor: AMYLAMINE, Serine/threonine-protein kinase PLK1, histidine N(tau)-cyclized Macrocycle 5b
Authors:Grant, R.A, Hymel, D, Yaffe, M.B, Burke, T.R.
Deposit date:2017-09-06
Release date:2018-09-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Histidine N( tau )-cyclized macrocycles as a new genre of polo-like kinase 1 polo-box domain-binding inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
4DFW
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BU of 4dfw by Molmil
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
6DIM
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BU of 6dim by Molmil
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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