4CIE
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![BU of 4cie by Molmil](/molmil-images/mine/4cie) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-07 | 公開日 | 2014-01-08 | 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
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4E91
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![BU of 4e91 by Molmil](/molmil-images/mine/4e91) | Crystal Structure of the N-Terminal Domain of HIV-1 Capsid in Complex With Inhibitor BD3 | 分子名称: | (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione, 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid, Gag protein, ... | 著者 | Lemke, C.T. | 登録日 | 2012-03-20 | 公開日 | 2012-04-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Distinct Effects of Two HIV-1 Capsid Assembly Inhibitor Families That Bind the Same Site within the N-Terminal Domain of the Viral CA Protein. J.Virol., 86, 2012
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3AVG
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![BU of 3avg by Molmil](/molmil-images/mine/3avg) | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | 登録日 | 2011-03-05 | 公開日 | 2012-01-18 | 最終更新日 | 2013-06-19 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
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3WNE
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![BU of 3wne by Molmil](/molmil-images/mine/3wne) | |
4CEZ
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![BU of 4cez by Molmil](/molmil-images/mine/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
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4CJT
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![BU of 4cjt by Molmil](/molmil-images/mine/4cjt) | |
7MAE
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![BU of 7mae by Molmil](/molmil-images/mine/7mae) | HIV-1 Protease (I84V) in Complex with PU1 (LR3-46) | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | 著者 | Lockbaum, G.J, Schiffer, C.A. | 登録日 | 2021-03-31 | 公開日 | 2022-04-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.735 Å) | 主引用文献 | HIV-1 Protease in Complex with ligands To Be Published
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3WNG
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![BU of 3wng by Molmil](/molmil-images/mine/3wng) | |
4AHS
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![BU of 4ahs by Molmil](/molmil-images/mine/4ahs) | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | 分子名称: | 1,2-ETHANEDIOL, 1-BENZOFURAN-7-CARBOXYLIC ACID, ACETATE ION, ... | 著者 | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | 登録日 | 2012-02-07 | 公開日 | 2012-12-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen, 18, 2013
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3ZSO
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![BU of 3zso by Molmil](/molmil-images/mine/3zso) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design | 分子名称: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Deadman, J.J, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L. | 登録日 | 2011-06-30 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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4CEB
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![BU of 4ceb by Molmil](/molmil-images/mine/4ceb) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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3AVK
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![BU of 3avk by Molmil](/molmil-images/mine/3avk) | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | 登録日 | 2011-03-05 | 公開日 | 2012-01-18 | 最終更新日 | 2013-06-19 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
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3ZSV
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![BU of 3zsv by Molmil](/molmil-images/mine/3zsv) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium, 1,2-ETHANEDIOL, ACETIC ACID, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3ZT1
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![BU of 3zt1 by Molmil](/molmil-images/mine/3zt1) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | 分子名称: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | 登録日 | 2011-07-01 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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4CEC
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![BU of 4cec by Molmil](/molmil-images/mine/4cec) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CED
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![BU of 4ced by Molmil](/molmil-images/mine/4ced) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CK1
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![BU of 4ck1 by Molmil](/molmil-images/mine/4ck1) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-23 | 公開日 | 2014-01-22 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CGG
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![BU of 4cgg by Molmil](/molmil-images/mine/4cgg) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-25 | 公開日 | 2013-12-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJK
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![BU of 4cjk by Molmil](/molmil-images/mine/4cjk) | |
7M9L
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![BU of 7m9l by Molmil](/molmil-images/mine/7m9l) | HIV-1 Protease WT (NL4-3) in Complex with LR4-15 | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | 著者 | Lockbaum, G.J, Schiffer, C.A. | 登録日 | 2021-03-31 | 公開日 | 2022-04-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.752 Å) | 主引用文献 | HIV-1 Protease WT (NL4-3) in Complex with LR4-15 To Be Published
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5JL4
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![BU of 5jl4 by Molmil](/molmil-images/mine/5jl4) | |
4CGH
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![BU of 4cgh by Molmil](/molmil-images/mine/4cgh) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-25 | 公開日 | 2013-12-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CJL
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![BU of 4cjl by Molmil](/molmil-images/mine/4cjl) | |
3AVC
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![BU of 3avc by Molmil](/molmil-images/mine/3avc) | Crystal structures of novel allosteric peptide inhibitors of HIV integrase in the LEDGF binding site | 分子名称: | ACETIC ACID, CHLORIDE ION, Integrase, ... | 著者 | Peat, T.S, Deadman, J.J, Newman, J, Rhodes, D.I. | 登録日 | 2011-03-02 | 公開日 | 2012-01-18 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site. Chembiochem, 12, 2011
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7MAI
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![BU of 7mai by Molmil](/molmil-images/mine/7mai) | HIV-1 Protease (I84V) in Complex with PU5 (LR4-47) | 分子名称: | Protease, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | 著者 | Lockbaum, G.J, Schiffer, C.A. | 登録日 | 2021-03-31 | 公開日 | 2022-04-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | HIV-1 Protease (I84V) in Complex with PU5 (LR4-47) To Be Published
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