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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8DCH
| Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | 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, GLYCEROL, ... | 著者 | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | 登録日 | 2022-06-16 | 公開日 | 2022-10-05 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics. J.Mol.Graph.Model., 117, 2022
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3NDU
| HIV-1 Protease Saquinavir:Ritonavir 1:5 complex structure | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, ACETATE ION, CHLORIDE ION, ... | 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 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.25 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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3VF5
| Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031 | 分子名称: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | 登録日 | 2012-01-09 | 公開日 | 2012-11-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring. J.Med.Chem., 55, 2012
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6DJ1
| Wild-type HIV-1 protease in complex with Lopinavir | 分子名称: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | 著者 | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | 登録日 | 2018-05-24 | 公開日 | 2018-10-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | 主引用文献 | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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2QD6
| HIV-1 Protease Mutant I50V 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 | 2007-06-20 | 公開日 | 2008-04-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.28 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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3H5B
| Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 | 分子名称: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | 著者 | Tie, Y, Wang, Y.F, Weber, I.T. | 登録日 | 2009-04-21 | 公開日 | 2009-06-16 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Design of HIV-1 protease inhibitors with pyrrolidinones and oxazolidinones as novel P1'-ligands to enhance backbone-binding interactions with protease: synthesis, biological evaluation, and protein-ligand X-ray studies. J.Med.Chem., 52, 2009
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8F0F
| HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | 登録日 | 2022-11-02 | 公開日 | 2023-02-15 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies. Bioorg.Med.Chem.Lett., 83, 2023
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4HDF
| Crystal Structure of HIV-1 protease mutants V82A 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 | Zhang, H, Wang, Y.-F, 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 (1.29 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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6E7J
| HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand | 分子名称: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2018-07-26 | 公開日 | 2018-11-07 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies. J. Med. Chem., 61, 2018
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3VF7
| Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 | 分子名称: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | 著者 | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | 登録日 | 2012-01-09 | 公開日 | 2012-11-21 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring. J.Med.Chem., 55, 2012
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3BVB
| Cystal structure of HIV-1 Active Site Mutant D25N and inhibitor Darunavir | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | 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 (1.3 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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1SDT
| Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. | 分子名称: | CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN | 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 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (1.3 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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6VOE
| HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | 分子名称: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | 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 (1.3 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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2IEN
| Crystal structure analysis of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017) | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ... | 著者 | Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T. | 登録日 | 2006-09-19 | 公開日 | 2006-10-03 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains. J.Mol.Biol., 338, 2004
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2HC0
| Structure of HIV protease 6X mutant in complex with AB-2. | 分子名称: | BROMIDE ION, Protease, [1-((1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL)-1H-1,2,3-TRIAZOL-4-YL]METHYL (1R,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLCARBAMATE | 著者 | Heaslet, H, Brik, A, Lin, Y.-C, Elder, J.H, Stout, C.D. | 登録日 | 2006-06-14 | 公開日 | 2007-06-26 | 最終更新日 | 2021-10-20 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structure of HIV Protease 6X Mutant in complex with AB-2 To be Published
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2A1E
| High resolution structure of HIV-1 PR with TS-126 | 分子名称: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Demitri, N, Geremia, S, Randaccio, L, Wuerges, J, Benedetti, F, Berti, F, Dinon, F, Campaner, P, Tell, G. | 登録日 | 2005-06-20 | 公開日 | 2006-02-21 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | A potent HIV protease inhibitor identified in an epimeric mixture by high-resolution protein crystallography. Chemmedchem, 1, 2006
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4FLG
| HIV-1 protease mutant I47V complexed with reaction intermediate | 分子名称: | CHLORIDE ION, GLUTAMIC ACID, GLYCEROL, ... | 著者 | Yu, X, Shen, C.H, Weber, I.T. | 登録日 | 2012-06-14 | 公開日 | 2012-10-17 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.31 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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4J55
| Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-02031 | 分子名称: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, Protease | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2013-02-07 | 公開日 | 2013-05-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran. J.Med.Chem., 56, 2013
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6DJ7
| HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand) | 分子名称: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | 登録日 | 2018-05-24 | 公開日 | 2018-10-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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3TL9
| crystal structure of HIV protease model precursor/Saquinavir complex | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ... | 著者 | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | 登録日 | 2011-08-29 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry, 51, 2012
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