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7D83
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BU of 7d83 by Molmil
Crystal structure of HIV-1 integrase catalytic core domain in complex with 2-(tert-butoxy)-2-(2-(3-cyclohexylureido)-3,6-dimethyl-5-(5-methylchroman-6-yl)pyridin-4-yl)acetic acid
Descriptor: (2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION
Authors:Sugiyama, S, Sekiguchi, Y.
Deposit date:2020-10-07
Release date:2021-01-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery of novel HIV-1 integrase-LEDGF/p75 allosteric inhibitors based on a pyridine scaffold forming an intramolecular hydrogen bond.
Bioorg.Med.Chem.Lett., 33, 2020
2ITG
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BU of 2itg by Molmil
CATALYTIC DOMAIN OF HIV-1 INTEGRASE: ORDERED ACTIVE SITE IN THE F185H CONSTRUCT
Descriptor: HUMAN IMMUNODEFICIENCY VIRUS-1 INTEGRASE
Authors:Bujacz, G, Alexandratos, J, Wlodawer, A, Zhou-Liu, Q, Clement-Mella, C.
Deposit date:1996-09-13
Release date:1997-03-12
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The catalytic domain of human immunodeficiency virus integrase: ordered active site in the F185H mutant.
FEBS Lett., 398, 1996
4TSX
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BU of 4tsx by Molmil
HIV-1 Integrase Catalytic Core Domain Mutant Complexed with Allosteric Inhibitor
Descriptor: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Integrase, SULFATE ION
Authors:Feng, L, Kvaratskhelia, M.
Deposit date:2014-06-19
Release date:2014-12-17
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:The mechanism of H171T resistance reveals the importance of N -protonated His171 for the binding of allosteric inhibitor BI-D to HIV-1 integrase.
Retrovirology, 11, 2014
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
Descriptor: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid, Integrase
Authors:Lindenberger, J.J, Kobe, M, Kvaratskhelia, M.
Deposit date:2018-08-03
Release date:2019-03-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
ACS Med Chem Lett, 10, 2019
5T3A
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BU of 5t3a by Molmil
Maedi-Visna virus (MVV) integrase CCD-CTD (residues 60-275)
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, integrase
Authors:Cook, N.J, Pye, V.E, Cherepanov, P.
Deposit date:2016-08-25
Release date:2017-01-18
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:A supramolecular assembly mediates lentiviral DNA integration.
Science, 355, 2017
1QS4
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BU of 1qs4 by Molmil
Core domain of HIV-1 integrase complexed with Mg++ and 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone
Descriptor: 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)-PROPENONE, MAGNESIUM ION, PROTEIN (HIV-1 INTEGRASE (E.C.2.7.7.49))
Authors:Goldgur, Y, Craigie, R, Fujiwara, T, Yoshinaga, T, Davies, D.R.
Deposit date:1999-06-25
Release date:1999-11-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of the HIV-1 integrase catalytic domain complexed with an inhibitor: a platform for antiviral drug design.
Proc.Natl.Acad.Sci.USA, 96, 1999
2X6S
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BU of 2x6s by Molmil
Human foamy virus integrase - catalytic core. Magnesium-bound structure.
Descriptor: INTEGRASE, MAGNESIUM ION
Authors:Rety, S, Delelis, O, Rezabkova, L, Dubanchet, B, Silhan, J, Lewit-Bentley, A.
Deposit date:2010-02-19
Release date:2010-08-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structural Studies of the Catalytic Core of the Primate Foamy Virus (Pfv-1) Integrase
Acta Crystallogr.,Sect.F, 66, 2010
6EB2
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BU of 6eb2 by Molmil
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
Descriptor: (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
Authors:Lindenberger, J.J, Kobe, M, Kvaratskhelia, M.
Deposit date:2018-08-03
Release date:2019-03-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.493 Å)
Cite:An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
ACS Med Chem Lett, 10, 2019
4LH5
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BU of 4lh5 by Molmil
Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration
Descriptor: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Integrase, MAGNESIUM ION
Authors:Ruff, M, Levy, N, Eiler, S.
Deposit date:2013-06-30
Release date:2013-12-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Dual inhibition of HIV-1 replication by integrase-LEDGF allosteric inhibitors is predominant at the post-integration stage.
Retrovirology, 10, 2013
2X6N
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BU of 2x6n by Molmil
Human foamy virus integrase - catalytic core. Manganese-bound structure.
Descriptor: INTEGRASE, MANGANESE (II) ION
Authors:Rety, S, Delelis, O, Rezabkova, L, Dubanchet, B, Silhan, J, Lewit-Bentley, A.
Deposit date:2010-02-18
Release date:2010-08-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural Studies of the Catalytic Core of the Primate Foamy Virus (Pfv-1) Integrase
Acta Crystallogr.,Sect.F, 66, 2010
6VLM
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BU of 6vlm by Molmil
Core Catalytic Domain of HIV Integrase in complex with virtual screening hit
Descriptor: Integrase, [3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
Authors:Klein, D.J, Sanders, J.M.
Deposit date:2020-01-24
Release date:2020-05-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
4LH4
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BU of 4lh4 by Molmil
Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration
Descriptor: Integrase, MAGNESIUM ION
Authors:Ruff, M, Levy, N, Eiler, S.
Deposit date:2013-06-30
Release date:2013-12-25
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Dual inhibition of HIV-1 replication by integrase-LEDGF allosteric inhibitors is predominant at the post-integration stage.
Retrovirology, 10, 2013
6EX9
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BU of 6ex9 by Molmil
Crystal Structure of HIV-1 Integrase Catalytic Core Domain with Inhibitor Peptide
Descriptor: Inhibitor Peptide, Integrase
Authors:Galilee, M, Alian, A.
Deposit date:2017-11-07
Release date:2018-06-06
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.014 Å)
Cite:Multimerization of HIV-1 integrase hinges on conserved SH3-docking platforms
Biorxiv, 2018
4Y1C
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BU of 4y1c by Molmil
Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain
Descriptor: CADMIUM ION, Cyclic hexapeptide cyc[NdPopPKID], Integrase, ...
Authors:Wielens, J, Chalmers, D.K.
Deposit date:2015-02-07
Release date:2015-02-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:HEXAPEPTIDE MIMETICS OF LEDGF IN COMPLEX WITH HIV-1 INTEGRASE
To Be Published
4Y1D
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BU of 4y1d by Molmil
Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain
Descriptor: CADMIUM ION, CHLORIDE ION, Cyclic hexapeptide cyc[NdPopPKID], ...
Authors:Wielens, J, Chalmers, D.K.
Deposit date:2015-02-07
Release date:2015-05-13
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:HEXAPEPTIDE MIMETICS OF LEDGF IN COMPLEX WITH HIV-1 INTEGRASE
To Be Published
3DLR
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BU of 3dlr by Molmil
Crystal structure of the catalytic core domain from PFV integrase
Descriptor: Integrase, MAGNESIUM ION
Authors:Valkov, E, Cherepanov, P.
Deposit date:2008-06-29
Release date:2008-12-09
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Functional and structural characterization of the integrase from the prototype foamy virus.
Nucleic Acids Res., 37, 2009
6NUJ
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BU of 6nuj by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor BI-224436
Descriptor: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid, Integrase
Authors:Lindenberger, J.J, Kvaratskhelia, M.
Deposit date:2019-02-01
Release date:2019-12-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.100027 Å)
Cite:HIV-1 integrase tetramers are the antiviral target of pyridine-based allosteric integrase inhibitors.
Elife, 8, 2019
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
Descriptor: (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, ...
Authors:Nolte, R.T.
Deposit date:2018-12-11
Release date:2019-01-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:5,6,7,8-Tetrahydro-1,6-naphthyridine Derivatives as Potent HIV-1-Integrase-Allosteric-Site Inhibitors.
J. Med. Chem., 62, 2019
7RQ0
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BU of 7rq0 by Molmil
HIV Integrase CORE domain in complex with 2-{2-[2-(3-{[4-(2-{[(3-{2-[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
Descriptor: IODIDE ION, Integrase, SULFATE ION, ...
Authors:Gorman, M.A, Parker, M.W.
Deposit date:2021-08-05
Release date:2022-08-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:HIV integrase-LEDGF interaction screening by fragment linking using off-rate screening
To Be Published
2X78
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BU of 2x78 by Molmil
Human foamy virus integrase - catalytic core.
Descriptor: INTEGRASE
Authors:Rety, S, Delelis, O, Rezabkova, L, Dubanchet, B, Legrand, P, Silhan, J, Lewit-Bentley, A.
Deposit date:2010-02-24
Release date:2010-08-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural Studies of the Catalytic Core of the Primate Foamy Virus (Pfv-1) Integrase
Acta Crystallogr.,Sect.F, 66, 2010
7WCE
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BU of 7wce by Molmil
Crystal structure of HIV-1 integrase catalytic core domain in complex with (2S)-2-(tert-Butoxy)-2-(10-fluoro-2-(2-hydroxy-4-methylphenyl)-1,4-dimethyl-5-(methylsulfonyl)-5,6-dihydrophenanthridin-3-yl)acetic acid
Descriptor: (2S)-2-[10-fluoranyl-1,4-dimethyl-2-(4-methyl-2-oxidanyl-phenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, GLYCEROL, Integrase catalytic, ...
Authors:Taoda, Y, Sekiguchi, Y.
Deposit date:2021-12-20
Release date:2022-09-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of tricyclic HIV-1 integrase-LEDGF/p75 allosteric inhibitors by intramolecular direct arylation reaction.
Bioorg.Med.Chem.Lett., 64, 2022
2X74
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BU of 2x74 by Molmil
Human foamy virus integrase - catalytic core.
Descriptor: INTEGRASE
Authors:Rety, S, Delelis, O, Rezabkova, L, Dubanchet, B, Legrand, P, Silhan, J, Lewit-Bentley, A.
Deposit date:2010-02-23
Release date:2010-08-11
Last modified:2012-04-18
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Structural Studies of the Catalytic Core of the Primate Foamy Virus (Pfv-1) Integrase
Acta Crystallogr.,Sect.F, 66, 2010
4JLH
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BU of 4jlh by Molmil
HIV-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor
Descriptor: (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid, HIV-1 Integrase catalytic core domain, SULFATE ION
Authors:Feng, L, Kvaratskhelia, M.
Deposit date:2013-03-12
Release date:2013-05-01
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:The A128T Resistance Mutation Reveals Aberrant Protein Multimerization as the Primary Mechanism of Action of Allosteric HIV-1 Integrase Inhibitors.
J.Biol.Chem., 288, 2013
4ID1
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BU of 4id1 by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor
Descriptor: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Gag-Pol polyprotein, SULFATE ION
Authors:Feng, L, Kvaratskhelia, M.
Deposit date:2012-12-11
Release date:2013-05-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Allosteric integrase inhibitor potency is determined through the inhibition of HIV-1 particle maturation.
Proc.Natl.Acad.Sci.USA, 110, 2013
1HYV
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BU of 1hyv by Molmil
HIV INTEGRASE CORE DOMAIN COMPLEXED WITH TETRAPHENYL ARSONIUM
Descriptor: CHLORIDE ION, INTEGRASE, SULFATE ION, ...
Authors:Molteni, V, Greenwald, J, Rhodes, D, Hwang, Y, Kwiatkowski, W, Bushman, F.D, Siegel, J.S, Choe, S.
Deposit date:2001-01-22
Release date:2001-04-04
Last modified:2021-10-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Identification of a small-molecule binding site at the dimer interface of the HIV integrase catalytic domain.
Acta Crystallogr.,Sect.D, 57, 2001

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