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1BZH
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BU of 1bzh by Molmil
Cyclic peptide inhibitor of human PTP1B
Descriptor: PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE 1B INHIBITOR), PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE 1B)
Authors:Groves, M.R, Yao, Z.J, Burke Jr, T.R, Barford, D.
Deposit date:1998-10-28
Release date:1999-02-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for inhibition of the protein tyrosine phosphatase 1B by phosphotyrosine peptide mimetics.
Biochemistry, 37, 1998
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
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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BU of 6n0r by Molmil
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
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
6D3F
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BU of 6d3f by Molmil
Crystal Structure of the PTP epsilon D2 domain
Descriptor: Receptor-type tyrosine-protein phosphatase epsilon
Authors:Lountos, G.T, Raran-Kurussi, S, Zhao, B.M, Dyas, B.K, Austin, B.P, Burke Jr, T.R, Ulrich, R.G, Waugh, D.S.
Deposit date:2018-04-16
Release date:2018-10-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.271 Å)
Cite:High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design.
Acta Crystallogr D Struct Biol, 74, 2018
6D4F
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BU of 6d4f by Molmil
Crystal structure of PTP epsilon D2 domain (A455N/V457Y/E597D)
Descriptor: PENTAETHYLENE GLYCOL, Receptor-type tyrosine-protein phosphatase epsilon
Authors:Lountos, G.T, Raran-Kurussi, S, Zhao, B.M, Dyas, B.K, Austin, B.P, Burke Jr, T.R, Ulrich, R.G, Waugh, D.S.
Deposit date:2018-04-18
Release date:2018-10-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.909 Å)
Cite:High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design.
Acta Crystallogr D Struct Biol, 74, 2018
6D4D
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BU of 6d4d by Molmil
Crystal structure of the PTP epsilon D1 domain
Descriptor: Receptor-type tyrosine-protein phosphatase epsilon
Authors:Lountos, G.T, Raran-Kurussi, S, Zhao, B.M, Dyas, B.K, Austin, B.P, Burke Jr, T.R, Ulrich, R.G, Waugh, D.S.
Deposit date:2018-04-18
Release date:2018-10-17
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.765 Å)
Cite:High-resolution crystal structures of the D1 and D2 domains of protein tyrosine phosphatase epsilon for structure-based drug design.
Acta Crystallogr D Struct Biol, 74, 2018
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
1BZJ
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BU of 1bzj by Molmil
Human ptp1b complexed with tpicooh
Descriptor: 6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID, PROTEIN (PROTEIN-TYROSINE-PHOSPHATASE)
Authors:Groves, M.R, Yao, Z.-J, Barford Jr, D.T.B.
Deposit date:1998-10-29
Release date:1999-02-16
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural basis for inhibition of the protein tyrosine phosphatase 1B by phosphotyrosine peptide mimetics.
Biochemistry, 37, 1998
7ADU
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BU of 7adu by Molmil
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ440 (compound 5j)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ...
Authors:Pye, V.E, Cherepanov, P.
Deposit date:2020-09-16
Release date:2021-03-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:HIV-1 Integrase Inhibitors with Modifications That Affect Their Potencies against Drug Resistant Integrase Mutants.
Acs Infect Dis., 7, 2021
7ADV
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BU of 7adv by Molmil
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ447 (compound 6v)
Descriptor: 4-azanyl-~{N}-[[2,4-bis(fluoranyl)phenyl]methyl]-6-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxamide, DNA (5'-D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3'), ...
Authors:Pye, V.E, Cherepanov, P.
Deposit date:2020-09-16
Release date:2021-03-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:HIV-1 Integrase Inhibitors with Modifications That Affect Their Potencies against Drug Resistant Integrase Mutants.
Acs Infect Dis., 7, 2021
1A5V
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BU of 1a5v by Molmil
ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 AND MN CATION
Descriptor: 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE, MANGANESE (II) ION
Authors:Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A.
Deposit date:1998-02-18
Release date:1998-05-27
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.
Proc.Natl.Acad.Sci.USA, 95, 1998
1A5W
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BU of 1a5w by Molmil
ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3
Descriptor: 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE
Authors:Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A.
Deposit date:1998-02-18
Release date:1998-05-27
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.
Proc.Natl.Acad.Sci.USA, 95, 1998
1A5X
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BU of 1a5x by Molmil
ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3
Descriptor: 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE
Authors:Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A.
Deposit date:1998-02-18
Release date:1998-05-27
Last modified:2023-08-02
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.
Proc.Natl.Acad.Sci.USA, 95, 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
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
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
6PUW
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BU of 6puw by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and Bictegravir (BIC)
Descriptor: Bictegravir, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ...
Authors:Lyumkis, D, Jozwik, I.K, Passos, D.
Deposit date:2019-07-18
Release date:2020-02-12
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020
6PUZ
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BU of 6puz by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with magnesium and INSTI XZ446 (compound 4f)
Descriptor: 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-[2-(phenylsulfonyl)ethyl]-1,8-naphthyridine-3-carboxamide, Chimeric Sso7d and HIV-1 integrase, MAGNESIUM ION, ...
Authors:Lyumkis, D, Jozwik, I.K, Passos, D.
Deposit date:2019-07-18
Release date:2020-02-12
Last modified:2024-03-20
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020

 

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