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5OI2	Dissociation of biochemical and antiretroviral activities of Integrase-LEDGF Allosteric Inhibitors revealed by resistance of A125 polymorphic HIV-1 Descriptor: (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, ... Authors: Ruff, M, Benarous, R. Deposit date: 2017-07-18 Release date: 2018-03-07 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration. J. Biol. Chem., 293, 2018
6VKA	HIV Integrase Core domain (IN) in complex with dimer-spanning ligand Descriptor: 2,2'-{ethane-1,2-diylbis[oxyethane-2,1-diylcarbamoyl-4,1-phenyleneethyne-2,1-diyl(5-methyl-1-benzofuran-2,3-diyl)]}diacetic acid, IODIDE ION, Integrase, ... Authors: Gorman, M.A, Parker, M.W. Deposit date: 2020-01-19 Release date: 2021-01-20 Method: X-RAY DIFFRACTION (1.863 Å) Cite: HIV Integrase core domain (IN) in complex with dimeric spanning inhibitor To Be Published
6VLH	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: 2020-01-24 Release date: 2021-01-27 Method: X-RAY DIFFRACTION (2.036 Å) Cite: HIV Integrase core domain (IN) in complex with dimeric spanning inhibitor To Be Published
6VLM	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
6VQS	HIV Integrase Core domain (IN) in complex with [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid Descriptor: IODIDE ION, Integrase, SULFATE ION, ... Authors: Gorman, M.A, Parker, M.W. Deposit date: 2020-02-05 Release date: 2021-02-10 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.38 Å) Cite: HIV Integrase Core domain (IN) in complex with [5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid To Be Published
6VX2	HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid Descriptor: (5-methyl-1-benzofuran-3-yl)acetic acid, IODIDE ION, Integrase, ... Authors: Gorman, M.A, Parker, M.W. Deposit date: 2020-02-21 Release date: 2021-02-24 Method: X-RAY DIFFRACTION (2.4 Å) Cite: HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid To Be Published
6W0U	HIV Integrase core domain in complex with inhibitor 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)acetic acid Descriptor: 2-(2-ethynyl-5-methyl-1-benzofuran-3-yl)ethanoic acid, IODIDE ION, Integrase, ... Authors: Gorman, M.A, Parker, M.W. Deposit date: 2020-03-02 Release date: 2021-03-03 Method: X-RAY DIFFRACTION (2.19 Å) Cite: HIV Integrase core domain in complex with inhibitor To Be Published
6W42	HIV Integrase core domain in complex with inhibitor 2-(5-methyl-2-(2-(thiophen-2-yl)ethynyl)-1-benzofuran-3-yl)acetic acid Descriptor: 2-[5-methyl-2-(2-thiophen-2-ylethynyl)-1-benzofuran-3-yl]ethanoic acid, HIV Integrase catalytic domain, IODIDE ION, ... Authors: Gorman, M.A, Parker, M.W. Deposit date: 2020-03-09 Release date: 2021-03-10 Method: X-RAY DIFFRACTION (2.26 Å) Cite: HIV Integrase core domain in complex with inhibitor (5-methyl-1-benzofuran-3-yl)acetic acid To Be Published
3AVH	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AV9	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-02 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVF	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVN	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVL	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVA	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-02 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVI	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-02-15 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVB	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-02 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AO1	Fragment-based approach to the design of ligands targeting a novel site in HIV-1 integrase Descriptor: 1,3-benzodioxol-5-ol, CADMIUM ION, POL polyprotein, ... Authors: Wielens, J, Parker, M.W, Chalmers, D.K, Scanlon, M.J. Deposit date: 2010-09-17 Release date: 2011-03-09 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1 Chemmedchem, 6, 2011
3AO5	Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase Descriptor: 5-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-3-amine, CADMIUM ION, CHLORIDE ION, ... Authors: Wielens, J, Headey, S.J, Parker, M.W, Chalmers, D.K, Scanlon, M.J. Deposit date: 2010-09-21 Release date: 2011-03-09 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1 Chemmedchem, 6, 2011
3AVJ	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVM	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVC	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-02 Release date: 2012-01-18 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVK	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AVG	Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site Descriptor: ACETIC ACID, CHLORIDE ION, Integrase, ... Authors: Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. Deposit date: 2011-03-05 Release date: 2012-01-18 Last modified: 2013-06-19 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
3AO2	Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase Descriptor: (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3-(7-bromo-1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, ... Authors: Wielens, J, Chalmers, D.K, Headey, S.J, Parker, M.W, Scanlon, M.J. Deposit date: 2010-09-20 Release date: 2011-03-16 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1 Chemmedchem, 6, 2011
3AO4	Fragment-based approach to the design of ligands targeting a novel site on HIV-1 integrase Descriptor: 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazol-5-amine, CADMIUM ION, CHLORIDE ION, ... Authors: Wielens, J, Headey, S.J, Parker, M.W, Chalmers, D.K, Scanlon, M.J. Deposit date: 2010-09-20 Release date: 2011-03-09 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1 Chemmedchem, 6, 2011

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