PDB: 374 件ウェブページステータス検索Chemie searchBIRD

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7L23	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: 3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid, IODIDE ION, Integrase, ... 著者 Gorman, M.A, Parker, M.W. 登録日 2020-12-16 公開日 2021-12-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.26 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
7L2Y	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: 4-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid, IODIDE ION, Integrase, ... 著者 Gorman, M.A, Parker, M.W. 登録日 2020-12-17 公開日 2021-12-22 実験手法 X-RAY DIFFRACTION (1.982 Å) 主引用文献 HIV Integrase core domain in complex with inhibitor To Be Published
4ID1	HIV-1 Integrase Catalytic Core Domain 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, Gag-Pol polyprotein, SULFATE ION 著者 Feng, L, Kvaratskhelia, M. 登録日 2012-12-11 公開日 2013-05-01 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.87 Å) 主引用文献 Allosteric integrase inhibitor potency is determined through the inhibition of HIV-1 particle maturation. Proc.Natl.Acad.Sci.USA, 110, 2013
4JLH	HIV-1 Integrase Catalytic Core Domain A128T Mutant Complexed with Allosteric Inhibitor 分子名称: (2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid, HIV-1 Integrase catalytic core domain, SULFATE ION 著者 Feng, L, Kvaratskhelia, M. 登録日 2013-03-12 公開日 2013-05-01 最終更新日 2017-11-15 実験手法 X-RAY DIFFRACTION (2.09 Å) 主引用文献 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
7T9H	HIV Integrase in complex with Compound-15 分子名称: (2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid, Integrase, MAGNESIUM ION 著者 Khan, J.A, Lewis, H, Kish, K. 登録日 2021-12-19 公開日 2022-04-06 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.53 Å) 主引用文献 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
7T9O	HIV Integrase in complex with Compound-25 分子名称: (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, ... 著者 Khan, J.A, Lewis, H, Kish, K. 登録日 2021-12-19 公開日 2022-04-06 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 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
4CEZ	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 分子名称: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... 著者 Peat, T.S. 登録日 2013-11-13 公開日 2013-11-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CF1	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 分子名称: (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... 著者 Peat, T.S. 登録日 2013-11-13 公開日 2013-12-18 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CFB	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 分子名称: (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... 著者 Peat, T.S. 登録日 2013-11-14 公開日 2013-11-27 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
4CF8	Interrogating HIV integrase for compounds that bind- a SAMPL challenge 分子名称: (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... 著者 Peat, T.S. 登録日 2013-11-14 公開日 2013-12-11 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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 分子名称: (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 著者 Khan, J.A, lewis, H, Kish, K. 登録日 2022-02-24 公開日 2022-06-08 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.839 Å) 主引用文献 Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors. Bioorg.Med.Chem., 67, 2022
7UE1	HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor GRL-142 分子名称: (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 著者 Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H. 登録日 2022-03-21 公開日 2023-03-22 最終更新日 2024-04-24 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 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
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 分子名称: (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 著者 Lewis, H.A, Muckelbauer, J.K. 登録日 2022-04-13 公開日 2022-07-06 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (1.8867 Å) 主引用文献 Discovery and Preclinical Profiling of GSK3839919, a Potent HIV-1 Allosteric Integrase Inhibitor. Acs Med.Chem.Lett., 13, 2022
4MQ3	The 1.1 Angstrom Structure of Catalytic Core Domain of FIV Integrase 分子名称: Integrase 著者 Galilee, M, Alian, A. 登録日 2013-09-15 公開日 2014-09-17 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.08 Å) 主引用文献 Identification of phe187 as a crucial dimerization determinant facilitates crystallization of a monomeric retroviral integrase core domain. Structure, 22, 2014
6UM8	HIV Integrase in complex with Compound-14 分子名称: (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid, DI(HYDROXYETHYL)ETHER, Integrase, ... 著者 Khan, J.A, Kish, K. 登録日 2019-10-09 公開日 2020-03-04 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.33 Å) 主引用文献 Discovery and Optimization of Novel Pyrazolopyrimidines as Potent and Orally Bioavailable Allosteric HIV-1 Integrase Inhibitors. J.Med.Chem., 63, 2020
1VSD	ASV INTEGRASE CORE DOMAIN WITH MG(II) COFACTOR AND HEPES LIGAND, HIGH MG CONCENTRATION FORM 分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, INTEGRASE, MAGNESIUM ION 著者 Bujacz, G, Jaskolski, M, Alexandratos, J, Wlodawer, A. 登録日 1995-11-29 公開日 1996-04-03 最終更新日 2024-06-05 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 The catalytic domain of avian sarcoma virus integrase: conformation of the active-site residues in the presence of divalent cations. Structure, 4, 1996
1VSJ	ASV INTEGRASE CORE DOMAIN WITH CD(II) COFACTORS 分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, INTEGRASE 著者 Bujacz, G, Alexandratos, J, Wlodawer, A. 登録日 1997-03-04 公開日 1997-05-15 最終更新日 2024-06-05 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Binding of different divalent cations to the active site of avian sarcoma virus integrase and their effects on enzymatic activity. J.Biol.Chem., 272, 1997
1VSI	ASV INTEGRASE CORE DOMAIN WITH CA(II) COFACTOR 分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, INTEGRASE 著者 Bujacz, G, Alexandratos, J, Wlodawer, A. 登録日 1997-03-04 公開日 1997-05-15 最終更新日 2024-06-05 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Binding of different divalent cations to the active site of avian sarcoma virus integrase and their effects on enzymatic activity. J.Biol.Chem., 272, 1997
1VSM	ASV INTEGRASE CORE DOMAIN IN CITRATE BUFFER PH 5.0 分子名称: PROTEIN (INTEGRASE) 著者 Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A. 登録日 1998-09-18 公開日 1998-09-23 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Structural basis for inactivating mutations and pH-dependent activity of avian sarcoma virus integrase. J.Biol.Chem., 273, 1998
4LH5	Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration 分子名称: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Integrase, MAGNESIUM ION 著者 Ruff, M, Levy, N, Eiler, S. 登録日 2013-06-30 公開日 2013-12-25 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.19 Å) 主引用文献 Dual inhibition of HIV-1 replication by integrase-LEDGF allosteric inhibitors is predominant at the post-integration stage. Retrovirology, 10, 2013
1VSE	ASV INTEGRASE CORE DOMAIN WITH MG(II) COFACTOR AND HEPES LIGAND, LOW MG CONCENTRATION FORM 分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, INTEGRASE 著者 Bujacz, G, Jaskolski, M, Alexandratos, J, Wlodawer, A. 登録日 1995-11-29 公開日 1996-04-03 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 The catalytic domain of avian sarcoma virus integrase: conformation of the active-site residues in the presence of divalent cations. Structure, 4, 1996
1VSF	ASV INTEGRASE CORE DOMAIN WITH MN(II) COFACTOR AND HEPES LIGAND, HIGH MG CONCENTRATION FORM 分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, INTEGRASE, MANGANESE (II) ION 著者 Bujacz, G, Jaskolski, M, Alexandratos, J, Wlodawer, A. 登録日 1995-11-29 公開日 1996-04-03 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 The catalytic domain of avian sarcoma virus integrase: conformation of the active-site residues in the presence of divalent cations. Structure, 4, 1996
1VSK	ASV INTEGRASE CORE DOMAIN D64N MUTATION IN CITRATE BUFFER PH 6.0 分子名称: INTEGRASE 著者 Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A. 登録日 1998-09-18 公開日 1998-12-02 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Structural basis for inactivating mutations and pH-dependent activity of avian sarcoma virus integrase. J.Biol.Chem., 273, 1998
4LH4	Dual inhibition of HIV-1 replication by Integrase-LEDGF allosteric inhibitors is predominant at post-integration stage during virus production rather than at integration 分子名称: Integrase, MAGNESIUM ION 著者 Ruff, M, Levy, N, Eiler, S. 登録日 2013-06-30 公開日 2013-12-25 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Dual inhibition of HIV-1 replication by integrase-LEDGF allosteric inhibitors is predominant at the post-integration stage. Retrovirology, 10, 2013
6VKA	HIV Integrase Core domain (IN) in complex with dimer-spanning ligand 分子名称: 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, ... 著者 Gorman, M.A, Parker, M.W. 登録日 2020-01-19 公開日 2021-01-20 実験手法 X-RAY DIFFRACTION (1.863 Å) 主引用文献 HIV Integrase core domain (IN) in complex with dimeric spanning inhibitor To Be Published

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