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PDB: 373 件
7LQP
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BU of 7lqp by Molmil
Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening
分子名称: 2-[2-[2-[3-[2-[2-[2-[[3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]phenyl]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]ethynyl]-5-methyl-1-benzofuran-3-yl]ethanoic acid, IODIDE ION, Integrase, ...
著者Gorman, M.A, Parker, M.W.
登録日2021-02-15
公開日2022-02-23
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献Rapid development of potent inhibitors of the HIV integrase-LEDGF interaction by fragment-linking using off-rate screening
To Be Published
8S9Q
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HIV-1 Integrase Catalytic Core Domain (CCD) F185H Mutant Complexed with STP03-0404
分子名称: (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid, Integrase
著者Dinh, T, Kvaratskhelia, M.
登録日2023-03-29
公開日2024-02-07
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献HIV-1 Integrase Catalytic Core Domain Complexed with STP-0404
To Be Published
4TSX
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BU of 4tsx by Molmil
HIV-1 Integrase Catalytic Core Domain Mutant Complexed with Allosteric Inhibitor
分子名称: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Integrase, SULFATE ION
著者Feng, L, Kvaratskhelia, M.
登録日2014-06-19
公開日2014-12-17
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献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
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
分子名称: 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))
著者Goldgur, Y, Craigie, R, Fujiwara, T, Yoshinaga, T, Davies, D.R.
登録日1999-06-25
公開日1999-11-17
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献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
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
3DLR
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BU of 3dlr by Molmil
Crystal structure of the catalytic core domain from PFV integrase
分子名称: Integrase, MAGNESIUM ION
著者Valkov, E, Cherepanov, P.
登録日2008-06-29
公開日2008-12-09
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Functional and structural characterization of the integrase from the prototype foamy virus.
Nucleic Acids Res., 37, 2009
7D83
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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
分子名称: (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
著者Sugiyama, S, Sekiguchi, Y.
登録日2020-10-07
公開日2021-01-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献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
分子名称: HUMAN IMMUNODEFICIENCY VIRUS-1 INTEGRASE
著者Bujacz, G, Alexandratos, J, Wlodawer, A, Zhou-Liu, Q, Clement-Mella, C.
登録日1996-09-13
公開日1997-03-12
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The catalytic domain of human immunodeficiency virus integrase: ordered active site in the F185H mutant.
FEBS Lett., 398, 1996
2X78
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Human foamy virus integrase - catalytic core.
分子名称: INTEGRASE
著者Rety, S, Delelis, O, Rezabkova, L, Dubanchet, B, Legrand, P, Silhan, J, Lewit-Bentley, A.
登録日2010-02-24
公開日2010-08-11
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Studies of the Catalytic Core of the Primate Foamy Virus (Pfv-1) Integrase
Acta Crystallogr.,Sect.F, 66, 2010
6WC8
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HIV Integrase core domain in complex with inhibitor 2-(5-(3-fluorophenyl)-2-(2-(thiophen-2-yl)ethynyl)-1- benzofuran-3-yl)ethanoic acid
分子名称: IODIDE ION, Integrase, SULFATE ION, ...
著者Gorman, M.A, Parker, M.W.
登録日2020-03-29
公開日2021-03-31
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献HIV Integrase core domain in complex with inhibitor
To Be Published
6WE7
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BU of 6we7 by Molmil
HIV Integrase core domain in complex with inhibitor 3-methyl-2-{5-methyl-2-[2-(thiophen-2-yl)ethynyl]-1- benzofuran-3-yl}butanoic acid
分子名称: (2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic acid, IODIDE ION, Integrase, ...
著者Gorman, M.A, Parker, M.W.
登録日2020-04-01
公開日2021-04-07
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献HIV Integrase core domain in complex with inhibitor
To Be Published
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
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
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
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
4Y1C
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Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain
分子名称: CADMIUM ION, Cyclic hexapeptide cyc[NdPopPKID], Integrase, ...
著者Wielens, J, Chalmers, D.K.
登録日2015-02-07
公開日2015-02-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献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
分子名称: CADMIUM ION, CHLORIDE ION, Cyclic hexapeptide cyc[NdPopPKID], ...
著者Wielens, J, Chalmers, D.K.
登録日2015-02-07
公開日2015-05-13
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献HEXAPEPTIDE MIMETICS OF LEDGF IN COMPLEX WITH HIV-1 INTEGRASE
To Be Published
5CZ1
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BU of 5cz1 by Molmil
Crystal structure of the catalytic core domain of MMTV integrase
分子名称: integrase
著者Cook, N, Ballandras-Colas, A, Engelman, A, Cherepanov, P.
登録日2015-07-31
公開日2016-02-17
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Cryo-EM reveals a novel octameric integrase structure for betaretroviral intasome function.
Nature, 530, 2016
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
8WF7
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BU of 8wf7 by Molmil
The Crystal Structure of integrase from Biortus
分子名称: ACETATE ION, Integrase, SULFATE ION
著者Wang, F, Cheng, W, Yuan, Z, Qi, J, Li, J.
登録日2023-09-19
公開日2023-10-04
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献The Crystal Structure of integrase from Biortus
To Be Published
8ZHA
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BU of 8zha by Molmil
HIV-1 integrase core domain in complex with compound 15
分子名称: (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ...
著者Furuzono, T, Orita, T, Nomura, A, Adachi, T.
登録日2024-05-10
公開日2024-07-10
最終更新日2024-07-24
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Bioorg.Med.Chem.Lett., 110, 2024
8ZH4
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HIV-1 integrase core domain in complex with compound 5
分子名称: (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ...
著者Furuzono, T, Orita, T, Nomura, A, Adachi, T.
登録日2024-05-10
公開日2024-07-10
最終更新日2024-07-24
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety.
Bioorg.Med.Chem.Lett., 110, 2024
1A5W
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ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3
分子名称: 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE
著者Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A.
登録日1998-02-18
公開日1998-05-27
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
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

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