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4WME
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BU of 4wme by Molmil
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
4WMF
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BU of 4wmf by Molmil
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
4WMD
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BU of 4wmd by Molmil
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
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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BU of 6w7k by Molmil
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
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
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
5F6D
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BU of 5f6d by Molmil
Crystal structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 6
Descriptor: 6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide, SUMO-conjugating enzyme UBC9
Authors:Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
Deposit date:2015-12-05
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.553 Å)
Cite:Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6W
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BU of 5f6w by Molmil
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol)
Descriptor: 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9
Authors:Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
Deposit date:2015-12-07
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6V
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BU of 5f6v by Molmil
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 1 (biphenol from fragment cocktail screen)
Descriptor: 2-(2-hydroxyphenyl)phenol, SUMO-conjugating enzyme UBC9
Authors:Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
Deposit date:2015-12-07
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.492 Å)
Cite:Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6E
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BU of 5f6e by Molmil
Crystal Structure of human Ubc9 (K48A/K49A/E54A)
Descriptor: 1,2-ETHANEDIOL, SUMO-conjugating enzyme UBC9
Authors:Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
Deposit date:2015-12-05
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6U
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BU of 5f6u by Molmil
Crystal Structure of Ubc9 (K48A/K49A/E54A) complexed with Fragment 8 (JSS190B146)
Descriptor: SUMO-conjugating enzyme UBC9, ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
Authors:Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
Deposit date:2015-12-07
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.552 Å)
Cite:Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6X
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BU of 5f6x by Molmil
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole from cocktail screen)
Descriptor: 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9
Authors:Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
Deposit date:2015-12-07
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
5F6Y
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BU of 5f6y by Molmil
Crystal structure of Ubc9 (K48/K49A/E54A) complexed with Fragment 2 (mercaptobenzoxazole)
Descriptor: 5-chloranyl-3~{H}-1,3-benzoxazole-2-thione, SUMO-conjugating enzyme UBC9
Authors:Lountos, G.T, Hewitt, W.M, Zlotkowski, K, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S.
Deposit date:2015-12-07
Release date:2016-04-27
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9.
Angew.Chem.Int.Ed.Engl., 55, 2016
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
6N0O
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BU of 6n0o by Molmil
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
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
6MYZ
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BU of 6myz by Molmil
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
6MZ0
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BU of 6mz0 by Molmil
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
6N0R
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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
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
6N0D
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BU of 6n0d by Molmil
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
6N0N
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BU of 6n0n by Molmil
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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