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5KRT
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HIV-1 Integrase Catalytic Core Domain (CCD) in Complex with a Fragment-Derived Allosteric Inhibitor
分子名称: 3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid, Integrase
著者Patel, D, Bauman, J.D, Arnold, E.
登録日2016-07-07
公開日2016-09-28
最終更新日2019-12-25
実験手法X-RAY DIFFRACTION (1.651 Å)
主引用文献A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
5M0R
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BU of 5m0r by Molmil
Cryo-EM reconstruction of the maedi-visna virus (MVV) strand transfer complex
分子名称: integrase, tDNA, vDNA, ...
著者Pye, V.E, Ballandras-Colas, A, Maskell, D, Locke, J, Kotecha, A, Costa, A, Cherepanov, P.
登録日2016-10-05
公開日2017-01-18
最終更新日2024-05-15
実験手法ELECTRON MICROSCOPY (8.2 Å)
主引用文献A supramolecular assembly mediates lentiviral DNA integration.
Science, 355, 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
5MMB
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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
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
5OI2
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BU of 5oi2 by Molmil
Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
分子名称: (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, MAGNESIUM ION, ...
著者Ruff, M, Benarous, R.
登録日2017-07-18
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration.
J. Biol. Chem., 293, 2018
5OI3
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BU of 5oi3 by Molmil
Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
分子名称: Integrase, MAGNESIUM ION
著者Ruff, M, Benarous, R.
登録日2017-07-18
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration.
J. Biol. Chem., 293, 2018
5OI5
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BU of 5oi5 by Molmil
Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
分子名称: (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, MAGNESIUM ION
著者Ruff, M, Benarous, R.
登録日2017-07-18
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration.
J. Biol. Chem., 293, 2018
5OI8
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BU of 5oi8 by Molmil
Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
分子名称: (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, MAGNESIUM ION, Pol protein, ...
著者Ruff, M, Benarous, R.
登録日2017-07-18
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration.
J. Biol. Chem., 293, 2018
5OIA
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BU of 5oia by Molmil
Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1
分子名称: (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, MAGNESIUM ION, Pol protein, ...
著者Ruff, M, Benarous, R.
登録日2017-07-18
公開日2018-03-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration.
J. Biol. Chem., 293, 2018
5T3A
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BU of 5t3a by Molmil
Maedi-Visna virus (MVV) integrase CCD-CTD (residues 60-275)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, integrase
著者Cook, N.J, Pye, V.E, Cherepanov, P.
登録日2016-08-25
公開日2017-01-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献A supramolecular assembly mediates lentiviral DNA integration.
Science, 355, 2017
5U1C
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BU of 5u1c by Molmil
Structure of tetrameric HIV-1 Strand Transfer Complex Intasome
分子名称: DNA (11-MER), DNA (23-MER), DNA (37-MER), ...
著者Lyumkis, D, Passos, D.
登録日2016-11-28
公開日2017-01-11
最終更新日2024-03-13
実験手法ELECTRON MICROSCOPY (3.9 Å)
主引用文献Cryo-EM structures and atomic model of the HIV-1 strand transfer complex intasome.
Science, 355, 2017
5UOP
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BU of 5uop by Molmil
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 18)
分子名称: (1S,2S,5R)-8'-[(3-chloro-4-fluorophenyl)methyl]-2'-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl]-6'-hydroxy-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione, GLYCEROL, INTEGRASE, ...
著者Klein, D.J.
登録日2017-02-01
公開日2017-03-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
5UOQ
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BU of 5uoq by Molmil
CRYSTAL STRUCTURE OF THE PROTOTYPE FOAMY VIRUS INTASOME WITH A 2- PYRIDINONE AMINAL INHIBITOR (COMPOUND 31)
分子名称: (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile, GLYCEROL, INTEGRASE, ...
著者Klein, D.J.
登録日2017-02-01
公開日2017-03-29
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Discovery and optimization of 2-pyridinone aminal integrase strand transfer inhibitors for the treatment of HIV.
Bioorg. Med. Chem. Lett., 27, 2017
6EB1
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BU of 6eb1 by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
分子名称: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid, Integrase
著者Lindenberger, J.J, Kobe, M, Kvaratskhelia, M.
登録日2018-08-03
公開日2019-03-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
ACS Med Chem Lett, 10, 2019
6EB2
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HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid
分子名称: (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid, Integrase
著者Lindenberger, J.J, Kobe, M, Kvaratskhelia, M.
登録日2018-08-03
公開日2019-03-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.493 Å)
主引用文献An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
ACS Med Chem Lett, 10, 2019
6EX9
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BU of 6ex9 by Molmil
Crystal Structure of HIV-1 Integrase Catalytic Core Domain with Inhibitor Peptide
分子名称: Inhibitor Peptide, Integrase
著者Galilee, M, Alian, A.
登録日2017-11-07
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.014 Å)
主引用文献Multimerization of HIV-1 integrase hinges on conserved SH3-docking platforms
Biorxiv, 2018
6JCF
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BU of 6jcf by Molmil
Cryogenic structure of HIV-1 Integrase catalytic core domain by synchrotron
分子名称: CACODYLATE ION, Integrase
著者Park, J.H, Han, J, Kim, T.H, Yun, J.H, Lee, W.
登録日2019-01-28
公開日2019-07-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.153 Å)
主引用文献Non-Cryogenic Structure and Dynamics of HIV-1 Integrase Catalytic Core Domain by X-ray Free-Electron Lasers.
Int J Mol Sci, 20, 2019
6JCG
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BU of 6jcg by Molmil
Room temperature structure of HIV-1 Integrase catalytic core domain by serial femtosecond crystallography.
分子名称: CACODYLATE ION, Integrase
著者Park, J.H, Shi, Y, Han, J, Li, X, Kim, T.H, Yun, J.H.
登録日2019-01-28
公開日2019-07-17
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Non-Cryogenic Structure and Dynamics of HIV-1 Integrase Catalytic Core Domain by X-ray Free-Electron Lasers.
Int J Mol Sci, 20, 2019
6L0C
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BU of 6l0c by Molmil
Crystal structure of HIV-1 Integrase catalytic core domain (A128T/K173Q/F185K)
分子名称: ARSENIC, Integrase, SULFATE ION
著者Nakamura, T, Nakamura, T.
登録日2019-09-26
公開日2020-07-01
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.101 Å)
主引用文献A Conformational Escape Reaction of HIV-1 against an Allosteric Integrase Inhibitor.
J.Virol., 94, 2020
6LMI
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BU of 6lmi by Molmil
Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid
分子名称: (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, Integrase catalytic, ...
著者Sugiyama, S, Iwaki, T, Tamura, Y, Tomita, K, Matsuoka, E, Arita, S, Seki, T, Yoshinaga, T, Kawasuji, T.
登録日2019-12-25
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold.
Bioorg.Med.Chem., 28, 2020
6LMQ
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BU of 6lmq by Molmil
Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-6-methanesulfonamido-2,3',4',5-tetramethyl-[1,1'-biphenyl]-4-yl]acetic acid
分子名称: (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase catalytic, SULFATE ION, ...
著者Sugiyama, S, Iwaki, T, Tamura, Y, Tomita, K, Matsuoka, E, Arita, S, Seki, T, Yoshinaga, T, Kawasuji, T.
登録日2019-12-26
公開日2020-09-23
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold.
Bioorg.Med.Chem., 28, 2020
6NCJ
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BU of 6ncj by Molmil
Structure of HIV-1 Integrase with potent 5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives Allosteric Site Inhibitors
分子名称: (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, 1,2-ETHANEDIOL, Integrase, ...
著者Nolte, R.T.
登録日2018-12-11
公開日2019-01-16
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.
J. Med. Chem., 62, 2019
6NUJ
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BU of 6nuj by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor BI-224436
分子名称: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid, Integrase
著者Lindenberger, J.J, Kvaratskhelia, M.
登録日2019-02-01
公開日2019-12-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.100027 Å)
主引用文献HIV-1 integrase tetramers are the antiviral target of pyridine-based allosteric integrase inhibitors.
Elife, 8, 2019
6PUT
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BU of 6put by Molmil
Structure of HIV cleaved synaptic complex (CSC) intasome bound with calcium
分子名称: CALCIUM ION, Chimeric Sso7d and HIV-1 integrase, ZINC ION, ...
著者Lyumkis, D, Jozwik, I.K, Passos, D.
登録日2019-07-18
公開日2020-02-12
最終更新日2024-03-20
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Structural basis for strand-transfer inhibitor binding to HIV intasomes.
Science, 367, 2020

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