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4CJF	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-20 Release date: 2014-01-08 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJV	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ... Authors: Peat, T.S. Deposit date: 2013-12-23 Release date: 2014-01-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CHQ	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 1,2-ETHANEDIOL, 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-04 Release date: 2013-12-11 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CGH	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-11-25 Release date: 2013-12-04 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJ4	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-19 Release date: 2014-01-08 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJK	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-21 Release date: 2014-01-08 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJ5	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... Authors: Peat, T.S. Deposit date: 2013-12-19 Release date: 2014-01-08 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CJP	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, CHLORIDE ION, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-12-22 Release date: 2014-01-08 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CK2	Interrogating HIV integrase for compounds that bind- a SAMPL challenge Descriptor: 2-(1,2-benzoxazol-3-yl)ethanoic acid, ACETATE ION, INTEGRASE, ... Authors: Peat, T.S. Deposit date: 2013-12-24 Release date: 2014-01-22 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4DMN	HIV-1 Integrase Catalytical Core Domain Descriptor: (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid, ARSENIC, HIV-1 Integrase, ... Authors: Feng, L, Kvaratskhelia, M. Deposit date: 2012-02-08 Release date: 2012-03-21 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.45 Å) Cite: Multimode, cooperative mechanism of action of allosteric HIV-1 integrase inhibitors. J.Biol.Chem., 287, 2012
4E1N	Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor Descriptor: (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, HIV-1 integrase Authors: Lansdon, E.B. Deposit date: 2012-03-06 Release date: 2012-04-25 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2 Å) Cite: New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action. J.Biol.Chem., 287, 2012
4E1M	Crystal Structure of HIV-1 Integrase with a non-catayltic site inhibitor Descriptor: (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid, HIV-1 Integrase Authors: Lansdon, E.B. Deposit date: 2012-03-06 Release date: 2012-04-25 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.9 Å) Cite: New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action. J.Biol.Chem., 287, 2012
4GW6	HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor Descriptor: (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid, ARSENIC, Gag-Pol polyprotein Authors: Feng, L, Kvaratskhelia, M. Deposit date: 2012-08-31 Release date: 2013-05-01 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.65 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
4GVM	HIV-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor Descriptor: (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](tert-butoxy)ethanoic acid, ARSENIC, Gag-Pol polyprotein Authors: Feng, L, Kvaratskhelia, M. Deposit date: 2012-08-30 Release date: 2013-05-01 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.16 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	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
3KKR	Crystal structure of catalytic core domain of BIV integrase in crystal form I Descriptor: Integrase, NITRATE ION Authors: Shen, Y. Deposit date: 2009-11-06 Release date: 2010-09-22 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.453 Å) Cite: Crystal structures of catalytic core domain of BIV integrase: implications for the interaction between integrase and target DNA Protein Cell, 1, 2010
3KKS	Crystal structure of catalytic core domain of BIV integrase in crystal form II Descriptor: ACETATE ION, GLYCEROL, Integrase Authors: Shen, Y. Deposit date: 2009-11-06 Release date: 2010-09-22 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Crystal structures of catalytic core domain of BIV integrase: implications for the interaction between integrase and target DNA Protein Cell, 1, 2010
3L3V	Structure of HIV-1 integrase core domain in complex with sucrose Descriptor: CADMIUM ION, POL polyprotein, SULFATE ION, ... Authors: Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. Deposit date: 2009-12-18 Release date: 2010-03-31 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site Febs Lett., 584, 2010
3L3U	Crystal structure of the HIV-1 integrase core domain to 1.4A Descriptor: POL polyprotein, SULFATE ION Authors: Wielens, J, Chalmers, D.K, Scanlon, M.J, Parker, M.W. Deposit date: 2009-12-17 Release date: 2010-03-31 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site. Febs Lett., 584, 2010
3LPU	HIV integrase Descriptor: (2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid, 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol, CALCIUM ION, ... Authors: Nicolet, S, Christ, F, Voet, A, Marchand, A, Strelkov, S.V, de Maeyer, M, Chaltin, P, Debyzer, Z. Deposit date: 2010-02-06 Release date: 2010-05-12 Last modified: 2021-11-10 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nat.Chem.Biol., 6, 2010
3LPT	HIV integrase Descriptor: (6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)acetic acid, 2-[3-[3-(2-hydroxyethoxy)propoxy]propoxy]ethanol, CALCIUM ION, ... Authors: Nicolet, S, Christ, F, Voet, A, Marchand, A, Strelkov, S.V, de Maeyer, M, Chaltin, P, Debyzer, Z. Deposit date: 2010-02-05 Release date: 2010-05-12 Last modified: 2021-11-10 Method: X-RAY DIFFRACTION (2 Å) Cite: Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication. Nat.Chem.Biol., 6, 2010
3NF7	Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Descriptor: 1,2-ETHANEDIOL, 5-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... Authors: Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. Deposit date: 2010-06-09 Release date: 2011-04-27 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NF8	Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Descriptor: 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... Authors: Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. Deposit date: 2010-06-09 Release date: 2011-04-27 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NFA	Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Descriptor: 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... Authors: Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. Deposit date: 2010-06-10 Release date: 2011-04-27 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
3NF6	Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design Descriptor: 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... Authors: Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. Deposit date: 2010-06-09 Release date: 2011-04-27 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011

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