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6DIE
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BU of 6die by Molmil
Crystal structure of Tdp1 catalytic domain in complex with Zenobia fragment benzene-1,2,4-tricarboxylic acid from single soak
分子名称: 1,2-ETHANEDIOL, Tdp1 catalytic domain (residues 149-609), benzene-1,2,4-tricarboxylic acid
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-23
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献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
6DJF
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BU of 6djf by Molmil
Crystal structure of Tdp1 catalytic domain in complex with compound XZ502
分子名称: 1,2-ETHANEDIOL, 4-hydroxyquinoline-3,8-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-25
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献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
6DJE
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BU of 6dje by Molmil
Crystal structure of Tdp1 catalytic domain in complex with Sigma Aldrich compound CDS010292
分子名称: 1,2-ETHANEDIOL, 4-hydroxy-8-(propan-2-yl)quinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-25
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.705 Å)
主引用文献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
6DIH
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BU of 6dih by Molmil
Crystal structure of Tdp1 catalytic domain in complex with Sigma Aldrich compound PH004941
分子名称: 1,2-ETHANEDIOL, 4-hydroxybenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-23
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献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
6DJH
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BU of 6djh by Molmil
Crystal structure of Tdp1 catalytic domain in complex with compound XZ515
分子名称: 1,2-ETHANEDIOL, 8-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-25
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.918 Å)
主引用文献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
6DJI
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BU of 6dji by Molmil
Crystal structure of Tdp1 catalytic domain in complex with compound XZ522
分子名称: 1,2-ETHANEDIOL, 3-hydroxybenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-25
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献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
6DJJ
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BU of 6djj by Molmil
Crystal structure of Tdp1 catalytic domain in complex with compound XZ532
分子名称: 1,2-ETHANEDIOL, 4-aminobenzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-25
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.741 Å)
主引用文献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
6DJG
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BU of 6djg by Molmil
Crystal structure of Tdp1 catalytic domain in complex with compound XZ503
分子名称: 1,2-ETHANEDIOL, 4-hydroxy-8-sulfoquinoline-3-carboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Burke Jr, T.R, Pommier, Y, Waugh, D.S.
登録日2018-05-25
公開日2019-05-29
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献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
3C5L
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BU of 3c5l by Molmil
Polo-like kinase 1 Polo box domain in complex with PPHSpT peptide
分子名称: Peptide, Serine/threonine-protein kinase PLK1
著者Lim, D.C, Yaffe, M.B.
登録日2008-01-31
公開日2009-02-17
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1.
Nat.Struct.Mol.Biol., 16, 2009
6AX4
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BU of 6ax4 by Molmil
Plk-1 polo-box domain in complex with histidine N(tau)-cyclized Macrocycle 5b.
分子名称: AMYLAMINE, Serine/threonine-protein kinase PLK1, histidine N(tau)-cyclized Macrocycle 5b
著者Grant, R.A, Hymel, D, Yaffe, M.B, Burke, T.R.
登録日2017-09-06
公開日2018-09-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献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
3HIH
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BU of 3hih by Molmil
Structure of human Plk1-PBD with glycerol and sulfate in the phophopeptide binding site
分子名称: 1,2-ETHANEDIOL, GLYCEROL, SULFATE ION, ...
著者Wlodawer, A, Moulaei, T.
登録日2009-05-20
公開日2009-06-09
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1.
Nat.Struct.Mol.Biol., 16, 2009
3HIK
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BU of 3hik by Molmil
Structure of human Plk1-PBD in complex with PLHSpT
分子名称: 1,2-ETHANEDIOL, GLYCEROL, Pentamer phosphopeptide, ...
著者Wlodawer, A, Moulaei, T.
登録日2009-05-20
公開日2009-06-09
最終更新日2017-11-01
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1.
Nat.Struct.Mol.Biol., 16, 2009
3FVH
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BU of 3fvh by Molmil
Polo-like kinase 1 Polo box domain in complex with Ac-LHSpTA-NH2 peptide
分子名称: Acetyl-Leu-His-Ser-phosphoThr-Ala-NH2 peptide, Serine/threonine-protein kinase PLK1
著者Lim, D.C, Yaffe, M.B.
登録日2009-01-15
公開日2009-08-04
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Structural and functional analyses of minimal phosphopeptides targeting the polo-box domain of polo-like kinase 1
Nat.Struct.Mol.Biol., 16, 2009
3OBS
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BU of 3obs by Molmil
Crystal structure of Tsg101 UEV domain
分子名称: Tumor susceptibility gene 101 protein
著者Im, Y.J, Hurley, J.H.
登録日2010-08-09
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystallographic and Functional Analysis of the ESCRT-I /HIV-1 Gag PTAP Interaction.
Structure, 18, 2010
3P9G
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BU of 3p9g by Molmil
Crystal structure of the TSG101 UEV domain in complex with FA459 peptide
分子名称: Gag polyprotein, Tumor susceptibility gene 101 protein
著者Hurley, J.H, Im, Y.J.
登録日2010-10-17
公開日2011-06-29
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Elucidation of New Binding Interactions with the Tumor Susceptibility Gene 101 (Tsg101) Protein Using Modified HIV-1 Gag-p6 Derived Peptide Ligands.
ACS Med Chem Lett, 2, 2011
3P9H
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BU of 3p9h by Molmil
Crystal structure of the TSG101 UEV domain in complex with FA258 peptide
分子名称: Gag polyprotein, Tumor susceptibility gene 101 protein
著者Hurley, J.H, Im, Y.J.
登録日2010-10-17
公開日2011-06-29
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Elucidation of New Binding Interactions with the Tumor Susceptibility Gene 101 (Tsg101) Protein Using Modified HIV-1 Gag-p6 Derived Peptide Ligands.
ACS Med Chem Lett, 2, 2011
3OBU
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BU of 3obu by Molmil
Crystal structure of the Tsg101 UEV domain in complex with a HIV-1 PTAP peptide
分子名称: Gag polyprotein, Tumor susceptibility gene 101 protein
著者Im, Y.J, Hurley, J.H.
登録日2010-08-09
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystallographic and Functional Analysis of the ESCRT-I /HIV-1 Gag PTAP Interaction.
Structure, 18, 2010
3OBQ
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BU of 3obq by Molmil
Crystal Structure of the Tsg101 UEV domain in complex with a human HRS PSAP peptide
分子名称: Hepatocyte growth factor-regulated tyrosine kinase substrate, Tumor susceptibility gene 101 protein
著者Im, Y.J, Hurley, J.H.
登録日2010-08-09
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Crystallographic and Functional Analysis of the ESCRT-I /HIV-1 Gag PTAP Interaction.
Structure, 18, 2010
3OBX
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BU of 3obx by Molmil
Crystal structure of the Tsg101 UEV domain in complex with a HIV-1 Gag P7A mutant peptide
分子名称: Gag polyprotein, Tumor susceptibility gene 101 protein
著者Im, Y.J, Hurley, J.H.
登録日2010-08-09
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystallographic and Functional Analysis of the ESCRT-I /HIV-1 Gag PTAP Interaction.
Structure, 18, 2010
5MMB
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BU of 5mmb by Molmil
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ434 (compound 6p)
分子名称: 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'), GLYCEROL, ...
著者Maskell, D.P, Pye, V.E, Cherepanov, P.
登録日2016-12-09
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
5MMA
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BU of 5mma by Molmil
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ379 (compound 5'g)
分子名称: 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'), ...
著者Maskell, D.P, Pye, V.E, Cherepanov, P.
登録日2016-12-09
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
5NO1
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BU of 5no1 by Molmil
Crystal structure of the Prototype Foamy Virus (PFV) intasome in complex with magnesium and the INSTI XZ407 (compound 5g)
分子名称: 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'), ...
著者Pye, V.E, Cherepanov, P.
登録日2017-04-10
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structure-Guided Optimization of HIV Integrase Strand Transfer Inhibitors.
J. Med. Chem., 60, 2017
6ELI
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BU of 6eli by Molmil
Structure of HIV-1 reverse transcriptase (RT) in complex with rilpivirine and an RNase H inhibitor XZ462
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, Gag-Pol polyprotein, ...
著者Das, K, Arnold, E.
登録日2017-09-29
公開日2018-04-11
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Developing and Evaluating Inhibitors against the RNase H Active Site of HIV-1 Reverse Transcriptase.
J. Virol., 92, 2018
4BE0
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BU of 4be0 by Molmil
PFV intasome with inhibitor XZ-115
分子名称: 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-2-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione, ...
著者Hare, S, Cherepanov, P.
登録日2012-10-08
公開日2012-10-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013
4BDY
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BU of 4bdy by Molmil
PFV intasome with inhibitor XZ-89
分子名称: 17 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (TRANSFERRED STRAND), 19 NUCLEOTIDE PREPROCESSED PFV DONOR DNA (NON-TRANSFERRED STRAND), 2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione, ...
著者Hare, S, Cherepanov, P.
登録日2012-10-08
公開日2012-10-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Acs Chem.Biol., 8, 2013

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