3EBZ
 
 | | High Resolution HIV-2 Protease Structure in Complex with Clinical Drug 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, IMIDAZOLE, ... | | 著者 | Kovalevsky, A.Y, Weber, I.T. | | 登録日 | 2008-08-28 | | 公開日 | 2008-09-16 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008
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2R8N
 | | Structural Analysis of the Unbound Form of HIV-1 Subtype C Protease | | 分子名称: | GLYCEROL, Pol protein | | 著者 | Coman, R.M, Robbins, A.H, McKenna, R, Dunn, B.M. | | 登録日 | 2007-09-11 | | 公開日 | 2008-07-29 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | High-resolution structure of unbound human immunodeficiency virus 1 subtype C protease: implications of flap dynamics and drug resistance.
Acta Crystallogr.,Sect.D, 64, 2008
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1K1T
 | | Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance | | 分子名称: | N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN, SULFATE ION | | 著者 | Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, Harrison, R.W, Weber, I.T. | | 登録日 | 2001-09-25 | | 公開日 | 2002-07-10 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
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3NU4
 | | Crystal Structure of HIV-1 Protease Mutant V32I with Antiviral Drug Amprenavir | | 分子名称: | CHLORIDE ION, SODIUM ION, protease, ... | | 著者 | Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | | 登録日 | 2010-07-06 | | 公開日 | 2010-08-25 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters.
Febs J., 277, 2010
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5AGZ
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | 分子名称: | (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, PROTEASE | | 著者 | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | | 登録日 | 2015-02-04 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
J.Med.Chem., 58, 2015
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3CYX
 | | Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira | | 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, ACETIC ACID, GLYCEROL, ... | | 著者 | Liu, F, Weber, I.T. | | 登録日 | 2008-04-27 | | 公開日 | 2008-05-27 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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6DIF
 | | Wild-type HIV-1 protease in complex with tipranavir | | 分子名称: | CHLORIDE ION, GLYCEROL, HIV-1 protease, ... | | 著者 | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | 登録日 | 2018-05-23 | | 公開日 | 2018-10-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.2 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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1T3R
 | | HIV protease wild-type in complex with TMC114 inhibitor | | 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, PHOSPHATE ION, protease RETROPEPSIN | | 著者 | King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigernick, P.B, de Bethune, M.P, Schiffer, C.A. | | 登録日 | 2004-04-27 | | 公開日 | 2005-05-03 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor
J.Med.Chem., 48, 2005
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2NNP
 | | Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir | | 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, ACETIC ACID, GLYCEROL, ... | | 著者 | Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-10-24 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
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6PRF
 | | HIV-1 Protease multiple drug resistant clinical isolate mutant PR20 with GRL-14213A | | 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, Protease, YTTRIUM ION | | 著者 | Kneller, D.W, Agniswamy, J, Weber, I.T. | | 登録日 | 2019-07-10 | | 公開日 | 2019-09-18 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20.
Biochem.Biophys.Res.Commun., 519, 2019
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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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6O54
 | | Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 (D25N) | | 分子名称: | CHLORIDE ION, HIV-1 protease | | 著者 | Wang, Y.-F, Brothers, R, Agniswamy, J, Weber, I.T. | | 登録日 | 2019-03-01 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
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6OGT
 | | X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-001 | | 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-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | | 登録日 | 2019-04-03 | | 公開日 | 2020-04-08 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity.
Sci Rep, 10, 2020
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6OGL
 | | X-ray crystal structure of darunavir-resistant HIV-1 protease (P51) in complex with GRL-003 | | 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-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, GLYCEROL, ... | | 著者 | Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H. | | 登録日 | 2019-04-02 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Single atom changes in newly synthesized HIV protease inhibitors reveal structural basis for extreme affinity, high genetic barrier, and adaptation to the HIV protease plasticity.
Sci Rep, 10, 2020
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6E9A
 | | HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND | | 分子名称: | (3aS,5R,6aR)-2-oxohexahydro-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, FORMIC ACID, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2018-07-31 | | 公開日 | 2018-11-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.22 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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2HS2
 | | Crystal structure of M46L mutant of HIV-1 protease complexed with TMC114 (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, DIMETHYL SULFOXIDE, ... | | 著者 | Weber, I.T, Kovalevsky, A.Y, Liu, F. | | 登録日 | 2006-07-20 | | 公開日 | 2006-10-03 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114.
J.Mol.Biol., 363, 2006
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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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5DGU
 | | Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A | | 分子名称: | (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Agniswamy, J, Wang, Y.-F, Weber, I.T. | | 登録日 | 2015-08-28 | | 公開日 | 2015-10-28 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
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2F8G
 | | HIV-1 protease mutant I50V complexed with inhibitor TMC114 | | 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 | Kovalevsky, A.Y, Weber, I.T. | | 登録日 | 2005-12-02 | | 公開日 | 2006-03-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Effectiveness of Nonpeptide Clinical Inhibitor TMC-114 on HIV-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M.
J.Med.Chem., 49, 2006
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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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3SPK
 | | Tipranavir in Complex with a Human Immunodeficiency Virus Type 1 Protease Variant | | 分子名称: | HIV-1 protease, N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE | | 著者 | Wang, Y, Liu, Z, Brunzelle, J.S, Kovari, I.A, Kovari, L.C. | | 登録日 | 2011-07-01 | | 公開日 | 2011-10-12 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | The higher barrier of darunavir and tipranavir resistance for HIV-1 protease.
Biochem.Biophys.Res.Commun., 412, 2011
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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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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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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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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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