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 | | 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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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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2F81
 | | HIV-1 Protease mutant L90M 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, CHLORIDE ION, GLYCEROL, ... | | 著者 | Kovalevsky, A.Y, Weber, I.T. | | 登録日 | 2005-12-01 | | 公開日 | 2006-03-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.25 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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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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2NNK
 | | 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, CHLORIDE ION, ... | | 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 (1.25 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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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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5AH8
 | | 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-(3,3,3-trifluoropropoxy)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 | 2015-02-05 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.26 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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3S43
 | | HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug amprenavir | | 分子名称: | GLYCEROL, IODIDE ION, Protease, ... | | 著者 | Wang, Y.-F, Tie, Y.-F, Weber, I.T. | | 登録日 | 2011-05-18 | | 公開日 | 2012-03-21 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Protein Sci., 21, 2012
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3OK9
 | | Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A | | 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 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2010-08-24 | | 公開日 | 2010-09-22 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Probing Multidrug-Resistance and Protein-Ligand Interactions with Oxatricyclic Designed Ligands in HIV-1 Protease Inhibitors.
Chemmedchem, 5, 2010
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5UPZ
 | | HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group | | 分子名称: | CHLORIDE ION, GLYCEROL, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2017-02-05 | | 公開日 | 2017-05-10 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex.
Bioorg. Med. Chem., 25, 2017
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6OGS
 | | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) 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, DI(HYDROXYETHYL)ETHER, 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 (1.27 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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5WLO
 | | a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2017-07-27 | | 公開日 | 2017-10-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
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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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6OGR
 | | X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex with 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, 1,2-ETHANEDIOL, Protease | | 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 (1.28 Å) | | 主引用文献 | Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier
To Be Published
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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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5BS4
 | | HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) | | 分子名称: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[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 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2015-06-01 | | 公開日 | 2015-09-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.
J.Med.Chem., 58, 2015
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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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4KB9
 | | Crystal structure of wild-type HIV-1 protease with novel tricyclic P2-ligands GRL-0739A | | 分子名称: | (3aR,3bR,4S,7aR,8aS)-decahydrofuro[2,3-b][1]benzofuran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2013-04-23 | | 公開日 | 2013-09-04 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Highly Potent HIV-1 Protease Inhibitors with Novel Tricyclic P2 Ligands: Design, Synthesis, and Protein-Ligand X-ray Studies.
J.Med.Chem., 56, 2013
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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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3NU5
 | | Crystal Structure of HIV-1 Protease Mutant I50V with Antiviral Drug Amprenavir | | 分子名称: | ACETATE ION, CHLORIDE ION, SODIUM ION, ... | | 著者 | Wang, Y.-F, Shen, C.H, 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 (1.29 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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8VB1
 | | Crystal structure of HIV-1 protease with GS-9770 | | 分子名称: | (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease | | 著者 | Lansdon, E.B. | | 登録日 | 2023-12-11 | | 公開日 | 2024-03-06 | | 最終更新日 | 2024-04-17 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability.
Antimicrob.Agents Chemother., 68, 2024
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4U8W
 | | HIV-1 wild Type protease with GRL-050-10A (a 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 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2014-08-05 | | 公開日 | 2014-11-05 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation.
Chemmedchem, 10, 2015
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3D1Z
 | | Crystal structure of HIV-1 mutant I54M 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, ACETIC ACID, CHLORIDE ION, ... | | 著者 | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | 登録日 | 2008-05-07 | | 公開日 | 2008-05-27 | | 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 flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3IA9
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