5KRS
 
 | | HIV-1 Integrase Catalytic Core Domain in Complex with an Allosteric Inhibitor, 3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid | | Descriptor: | 3-pyrrol-1-ylthiophene-2-carboxylic acid, DIMETHYL SULFOXIDE, Integrase | | Authors: | Patel, D, Bauman, J.D, Arnold, E. | | Deposit date: | 2016-07-07 | | Release date: | 2016-09-28 | | Last modified: | 2022-03-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
J.Biol.Chem., 291, 2016
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5KRT
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7SIA
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7T9O
 | | HIV Integrase in complex with Compound-25 | | Descriptor: | (2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid, GLYCEROL, Integrase, ... | | Authors: | Khan, J.A, Lewis, H, Kish, K. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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7T9H
 | | HIV Integrase in complex with Compound-15 | | Descriptor: | (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION | | Authors: | Khan, J.A, Lewis, H, Kish, K. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Design, Synthesis, and Preclinical Profiling of GSK3739936 (BMS-986180), an Allosteric Inhibitor of HIV-1 Integrase with Broad-Spectrum Activity toward 124/125 Polymorphs.
J.Med.Chem., 65, 2022
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5CZ1
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7U2U
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH Compound-2a AKA (2S)-2-(TERT-BUTOXY)-2-[7-(4,4-DIMETHYLPIPE RIDIN-1-YL)-8-{4-[2-(4-FLUOROPHENYL)ETHOXY]PHENYL}-2,5-DIM ETHYLIMIDAZO[1,2-A]PYRIDIN-6-YL]ACETIC ACID | | Descriptor: | (2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid, Integrase, SULFATE ION | | Authors: | Khan, J.A, lewis, H, Kish, K. | | Deposit date: | 2022-02-24 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.839 Å) | | Cite: | Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Bioorg.Med.Chem., 67, 2022
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6JCG
 | | Room temperature structure of HIV-1 Integrase catalytic core domain by serial femtosecond crystallography. | | Descriptor: | CACODYLATE ION, Integrase | | Authors: | Park, J.H, Shi, Y, Han, J, Li, X, Kim, T.H, Yun, J.H. | | Deposit date: | 2019-01-28 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 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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6JCF
 | | Cryogenic structure of HIV-1 Integrase catalytic core domain by synchrotron | | Descriptor: | CACODYLATE ION, Integrase | | Authors: | Park, J.H, Han, J, Kim, T.H, Yun, J.H, Lee, W. | | Deposit date: | 2019-01-28 | | Release date: | 2019-07-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.153 Å) | | Cite: | 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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7KE0
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7UOQ
 | | CRYSTAL STRUCTURE OF HIV-1 INTEGRASE COMPLEXED WITH (2S)-2-(TERT-BUTOXY)-2-(5-{2-[(2-CHLORO-6-M ETHYLPHENYL)METHYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL}-4- (4,4-DIMETHYLPIPERIDIN-1-YL)-2-METHYLPYRIDIN-3-YL)ACETIC ACID | | Descriptor: | (2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid, Integrase, SULFATE ION | | Authors: | Lewis, H.A, Muckelbauer, J.K. | | Deposit date: | 2022-04-13 | | Release date: | 2022-07-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8867 Å) | | Cite: | Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor.
Acs Med.Chem.Lett., 13, 2022
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7UE1
 | | HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor GRL-142 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Integrase, SULFATE ION | | Authors: | Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants.
Sci Adv, 9, 2023
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7L2Y
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7L1P
 | | HIV Integrase Core domain (IN) in complex with dimer-spanning ligand | | Descriptor: | (2-{[3-(4-{2-[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzene-1-carbonyl)amino]ethyl}piperazine-1-carbonyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid, IODIDE ION, Integrase, ... | | Authors: | Gorman, M.A, Parker, M.W. | | Deposit date: | 2020-12-15 | | Release date: | 2021-12-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV Integrase core domain in complex with inhibitor
To Be Published
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7L23
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6QBT
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6QBV
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6QBW
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6L0C
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7LQP
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6LMI
 | | 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 | | Descriptor: | (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, ... | | Authors: | Sugiyama, S, Iwaki, T, Tamura, Y, Tomita, K, Matsuoka, E, Arita, S, Seki, T, Yoshinaga, T, Kawasuji, T. | | Deposit date: | 2019-12-25 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold.
Bioorg.Med.Chem., 28, 2020
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6LMQ
 | | 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 | | Descriptor: | (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, ... | | Authors: | Sugiyama, S, Iwaki, T, Tamura, Y, Tomita, K, Matsuoka, E, Arita, S, Seki, T, Yoshinaga, T, Kawasuji, T. | | Deposit date: | 2019-12-26 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold.
Bioorg.Med.Chem., 28, 2020
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7WCE
 | | 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
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6NCJ
 | | 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
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6NUJ
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