2ALV
 
 | | X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors | | Descriptor: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab | | Authors: | Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D. | | Deposit date: | 2005-08-08 | | Release date: | 2006-08-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
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5DQC
 | | Co-crystal of BACE1 with compound 0211 | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D. | | Deposit date: | 2015-09-14 | | Release date: | 2016-02-17 | | Last modified: | 2016-07-13 | | Method: | X-RAY DIFFRACTION (2.4651 Å) | | Cite: | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes.
Chem Sci, 7, 2016
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9B2H
 | | HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group | | Descriptor: | 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2024-03-15 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies.
Org.Biomol.Chem., 2024
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2IEN
 | | Crystal structure analysis of HIV-1 protease with a potent non-peptide inhibitor (UIC-94017) | | Descriptor: | (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, ... | | Authors: | 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. | | Deposit date: | 2006-09-19 | | Release date: | 2006-10-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 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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2IEO
 | | Crystal structure analysis of HIV-1 protease mutant I84V with a potent non-peptide inhibitor (UIC-94017) | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, Protease, ... | | Authors: | 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. | | Deposit date: | 2006-09-19 | | Release date: | 2006-10-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | 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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6D0D
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-087-13 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2018-04-10 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
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5KAO
 | | Crystal structure of wild type HIV-1 protease in complex with GRL-10413 | | Descriptor: | [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease | | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-06-01 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413.
Antimicrob.Agents Chemother., 60, 2016
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5V4Y
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-09510 | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2017-03-11 | | Release date: | 2017-09-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | GRL-09510, a Unique P2-Crown-Tetrahydrofuranylurethane -Containing HIV-1 Protease Inhibitor, Maintains Its Favorable Antiviral Activity against Highly-Drug-Resistant HIV-1 Variants in vitro.
Sci Rep, 7, 2017
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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 | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | 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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4RUV
 | | Crystal structure of thioredoxin 2 from Staphylococcus aureus NCTC8325 | | Descriptor: | Thioredoxin | | Authors: | Bose, M, Biswas, R, Roychowdhury, A, Bhattacharyya, S, Ghosh, A.K, Das, A.K. | | Deposit date: | 2014-11-22 | | Release date: | 2015-12-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Elucidation of the mechanism of disulfide exchange between staphylococcal thioredoxin2 and thioredoxin reductase2: A structural insight.
Biochimie, 160, 2019
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3BT4
 | | Crystal Structure Analysis of AmFPI-1, fungal protease inhibitor from Antheraea mylitta | | Descriptor: | Fungal protease inhibitor-1, GLYCEROL | | Authors: | Roy, S, Aravind, P, Madhurantakam, C, Ghosh, A.K, Sankarananarayanan, R, Das, A.K. | | Deposit date: | 2007-12-27 | | Release date: | 2008-12-30 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of a fungal protease inhibitor from Antheraea mylitta
J.Struct.Biol., 166, 2009
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6XR3
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7UE1
 | | HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor GRL-142 | | Descriptor: | (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, Integrase, SULFATE ION | | Authors: | Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants.
Sci Adv, 9, 2023
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5TYR
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-121 | | Descriptor: | (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]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-11-21 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
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5TYS
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-142 | | Descriptor: | (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 | | Authors: | Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2016-11-21 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
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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] | | Descriptor: | (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, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | 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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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] | | Descriptor: | (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, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | 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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2Z4O
 | | Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065 | | Descriptor: | (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, ... | | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2007-06-20 | | Release date: | 2008-04-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 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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6MCS
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003 | | Descriptor: | (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, Protease | | Authors: | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2018-09-02 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
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3D20
 | | Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, HIV-1 Protease, ... | | Authors: | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2008-05-07 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | 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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3D1Z
 | | Crystal structure of HIV-1 mutant I54M and inhibitor DARUNAVIR | | Descriptor: | (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, ... | | Authors: | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2008-05-07 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 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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6MCR
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001 | | Descriptor: | (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, Protease | | Authors: | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2018-09-02 | | Release date: | 2019-04-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
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4RVI
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL0519 | | Descriptor: | (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, HIV-1 protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2014-11-26 | | Release date: | 2016-05-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
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4RVX
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079 | | Descriptor: | (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide, HIV-1 Protease | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2014-11-28 | | Release date: | 2016-05-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.955 Å) | | Cite: | Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1.
To be Published
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1XN2
 | | New substrate binding pockets for beta-secretase. | | Descriptor: | Beta-secretase 1, OM03-4 | | Authors: | Turner III, R.T, Hong, L, Koelsch, G, Ghosh, A.K, Tang, J. | | Deposit date: | 2004-10-04 | | Release date: | 2005-03-22 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural locations and functional roles of new subsites S5, S6, and S7 in memapsin 2 (beta-secretase).
Biochemistry, 44, 2005
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