5YOK
 
 | | Structure of HIV-1 Protease in Complex with Inhibitor KNI-1657 | | 分子名称: | (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3 -yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, HIV-1 PROTEASE | | 著者 | Adachi, M, Hidaka, K, Kuroki, R, Kiso, Y. | | 登録日 | 2017-10-29 | | 公開日 | 2018-07-18 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (0.85 Å) | | 主引用文献 | Identification of Highly Potent Human Immunodeficiency Virus Type-1 Protease Inhibitors against Lopinavir and Darunavir Resistant Viruses from Allophenylnorstatine-Based Peptidomimetics with P2 Tetrahydrofuranylglycine.
J. Med. Chem., 61, 2018
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3A2O
 | | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | | 分子名称: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | | 著者 | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | | 登録日 | 2009-05-26 | | 公開日 | 2010-03-02 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (0.88 Å) | | 主引用文献 | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.
J.Med.Chem., 52, 2009
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3FX5
 | | Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by High Resolution X-ray Crystallography | | 分子名称: | (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide, GLYCEROL, protease | | 著者 | Adachi, M, Ohhara, T, Tamada, T, Okazaki, N, Kuroki, R. | | 登録日 | 2009-01-20 | | 公開日 | 2009-03-24 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (0.93 Å) | | 主引用文献 | Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Proc.Natl.Acad.Sci.USA, 2009
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3DJK
 | | Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0255A | | 分子名称: | (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, Protease, ... | | 著者 | Wang, Y.F, Weber, I.T. | | 登録日 | 2008-06-23 | | 公開日 | 2008-09-30 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Flexible cyclic ethers/polyethers as novel P2-ligands for HIV-1 protease inhibitors: design, synthesis, biological evaluation, and protein-ligand X-ray studies
J.Med.Chem., 51, 2008
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1NH0
 | | 1.03 A structure of HIV-1 protease: inhibitor binding inside and outside the active site | | 分子名称: | BETA-MERCAPTOETHANOL, PROTEASE RETROPEPSIN, SULFATE ION, ... | | 著者 | Brynda, J, Rezacova, P, Fabry, M, Horejsi, M, Hradilek, M, Soucek, M, Konvalinka, J, Sedlacek, J. | | 登録日 | 2002-12-18 | | 公開日 | 2004-04-13 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | | 主引用文献 | A Phenylnorstatine Inhibitor Binding to HIV-1 Protease: Geometry,
Protonation, and Subsite-Pocket Interactions Analyzed at Atomic Resolution
J.Med.Chem., 47, 2004
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3NDX
 | | HIV-1 Protease Saquinavir:Ritonavir 1:50 complex structure | | 分子名称: | CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | 登録日 | 2010-06-08 | | 公開日 | 2011-07-20 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | | 主引用文献 | Investigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures
Cryst.Growth Des., 11, 2011
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3BVA
 | | Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor | | 分子名称: | GLYCEROL, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, Protease (Retropepsin) | | 著者 | Liu, F, Weber, I.T. | | 登録日 | 2008-01-05 | | 公開日 | 2008-04-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
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4HE9
 | | Crystal Structure of HIV-1 protease mutants I54M complexed with inhibitor GRL-0519 | | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, HIV-1 protease, ... | | 著者 | Shen, C.H, Zhang, H, Weber, I.T. | | 登録日 | 2012-10-03 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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3DK1
 | | Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0105A | | 分子名称: | (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, Protease, ... | | 著者 | Wang, Y.F, Weber, I.T. | | 登録日 | 2008-06-24 | | 公開日 | 2009-05-12 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | Potent HIV-1 protease inhibitors incorporating meso-bicyclic urethanes as P2-ligands: structure-based design, synthesis, biological evaluation and protein-ligand X-ray studies
Org.Biomol.Chem., 6, 2008
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2QD7
 | | HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065 | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | 登録日 | 2007-06-20 | | 公開日 | 2008-04-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
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3TOH
 | | HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Orthorombic Crystal form P212121) | | 分子名称: | (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide, DIMETHYL SULFOXIDE, Gag-Pol polyprotein | | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | 登録日 | 2011-09-05 | | 公開日 | 2012-08-15 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.116 Å) | | 主引用文献 | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals.
Molecules, 21, 2016
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8FUJ
 | | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | 登録日 | 2023-01-17 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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7TO5
 | | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | | 分子名称: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | 登録日 | 2022-01-23 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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3NDW
 | | HIV-1 Protease Saquinavir:Ritonavir 1:15 complex structure | | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Protease, ... | | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | 登録日 | 2010-06-08 | | 公開日 | 2011-07-20 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Investigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures
Cryst.Growth Des., 11, 2011
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3I6O
 | | Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate, GLYCEROL, IODIDE ION, ... | | 著者 | Chumanevich, A.A, Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | | 登録日 | 2009-07-07 | | 公開日 | 2009-09-29 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance.
J.Med.Chem., 52, 2009
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6VCE
 | | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | | 分子名称: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | 登録日 | 2019-12-20 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.
Acs Med.Chem.Lett., 11, 2020
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2QCI
 | | HIV-1 Protease mutant D30N with potent Antiviral inhibitor GRL-98065 | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | 登録日 | 2007-06-19 | | 公開日 | 2008-04-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
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4FL8
 | | HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate | | 分子名称: | CHLORIDE ION, GLYCEROL, HIV-1 protease, ... | | 著者 | Tie, Y.F, Shen, C.H, Weber, I.T. | | 登録日 | 2012-06-14 | | 公開日 | 2012-10-17 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease.
Biochemistry, 51, 2012
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7TO6
 | | HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | | 分子名称: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | 登録日 | 2022-01-23 | | 公開日 | 2022-03-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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4HDP
 | | Crystal Structure of HIV-1 protease mutants I50V complexed with inhibitor GRL-0519 | | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, HIV-1 Protease, ... | | 著者 | Shen, C.H, Zhang, H, Weber, I.T. | | 登録日 | 2012-10-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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4DFG
 | | Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A | | 分子名称: | CHLORIDE ION, Protease, SODIUM ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2012-01-23 | | 公開日 | 2012-03-21 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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3TOG
 | | HIV-1 Protease - Epoxydic Inhibitor Complex (pH 9 - Monoclinic Crystal form P21) | | 分子名称: | (S)-N-((2S,3S,4R,5R)-4-amino-3,5-dihydroxy-1,6-diphenylhexan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide, DIMETHYL SULFOXIDE, Gag-Pol polyprotein | | 著者 | Geremia, S, Olajuyigbe, F.M, Demitri, N. | | 登録日 | 2011-09-05 | | 公開日 | 2012-08-15 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Developing HIV-1 Protease Inhibitors through Stereospecific Reactions in Protein Crystals.
Molecules, 21, 2016
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1SDU
 | | Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. | | 分子名称: | ACETATE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, SULFATE ION, ... | | 著者 | Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. | | 登録日 | 2004-02-14 | | 公開日 | 2004-05-25 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Crystal structures of HIV protease V82A and L90M
mutants reveal changes in the indinavir-binding site
Eur.J.Biochem., 271, 2004
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8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | 分子名称: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | 著者 | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | 登録日 | 2023-01-17 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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6VOD
 | | HIV-1 wild type protease with GRL-052-16A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand | | 分子名称: | (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2020-01-30 | | 公開日 | 2020-05-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
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