6MK9
 
 | | X-ray crystal structure of darunavir-resistant-P51 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, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | X-ray crystal structure of darunavir-resistant-P51 HIV-1 protease in complex with GRL-121
To Be Published
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8ESX
 | | HIV protease in complex with benzoxaborolone analog of darunavir | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | | Deposit date: | 2022-10-15 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
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8ESY
 | | D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | | Deposit date: | 2022-10-15 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
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8F0F
 | | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | | Descriptor: | (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, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-11-02 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | 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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6MKL
 | | X-ray crystal structure of darunavir-resistant-P51 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, Das, D, Mitsuya, H. | | Deposit date: | 2018-09-25 | | Release date: | 2019-10-02 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-function analysis of darunavir-resistant-P51 HIV-1 protease in complex with GRL-142.
To Be Published
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7BGU
 | | Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor | | Descriptor: | Gag-Pro-Pol polyprotein, PENTAETHYLENE GLYCOL, peptidomimetic inhibitor | | Authors: | Wosicki, S, Gilski, M, Kazmierczyk, M, Jaskolski, M, Zabranska, H, Pichova, I. | | Deposit date: | 2021-01-08 | | Release date: | 2021-12-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.433 Å) | | Cite: | Crystal structures of inhibitor complexes of M-PMV protease with visible flap loops.
Protein Sci., 30, 2021
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7BGT
 | | Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor | | Descriptor: | ACETATE ION, Gag-Pro-Pol polyprotein, PENTAETHYLENE GLYCOL, ... | | Authors: | Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. | | Deposit date: | 2021-01-08 | | Release date: | 2021-12-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Crystal structures of inhibitor complexes of M-PMV protease with visible flap loops.
Protein Sci., 30, 2021
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7DT9
 | | D30N HIV Protease in complex with Saquinavir | | Descriptor: | (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, Protease | | Authors: | Bihani, S.C, Hosur, M.V. | | Deposit date: | 2021-01-04 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | D30N HIV Protease in complex with Saquinavir
To Be Published
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3LIN
 | | crystal structure of HTLV protease complexed with the inhibitor, KNI-10562 | | Descriptor: | N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide, Protease | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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3LIQ
 | | Crystal Structure of HTLV protease complexed with the inhibitor, KNI-10673 | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide, Protease | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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3LIY
 | | crystal structure of HTLV protease complexed with Statine-containing peptide inhibitor | | Descriptor: | DI(HYDROXYETHYL)ETHER, Protease, statine-containing inhibitor | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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3LIX
 | | crystal structure of htlv protease complexed with the inhibitor KNI-10729 | | Descriptor: | N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide, Protease, ZINC ION | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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3LIV
 | | crystal structure of HTLV protease complexed with the inhibitor KNI-10683 | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, Protease | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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3LIT
 | | The crystal structure of htlv protease complexed with the inhibitor KNI-10681 | | Descriptor: | (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide, Protease | | Authors: | Satoh, T, Li, M, Nguyen, J, Kiso, Y, Wlodawer, A, Gustchina, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
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5YOJ
 | | Structure of A17 HIV-1 Protease in Complex with Inhibitor KNI-1657 | | Descriptor: | (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, A17 HIV-1 protease, GLYCEROL | | Authors: | Adachi, M, Hidaka, K, Kuroki, R, Kiso, Y. | | Deposit date: | 2017-10-29 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 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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5W5W
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5YRS
 | | X-ray Snapshot of HIV-1 Protease in Action: Observation of Tetrahedral Intermediate and Its SIHB with Catalytic Aspartate | | Descriptor: | PROTEASE, RT-RH oligopeprtide | | Authors: | Das, A, Mahale, S, Prashar, V, Bihani, S, Ferrer, J.-L, Hosur, M.V. | | Deposit date: | 2017-11-10 | | Release date: | 2018-03-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | X-ray snapshot of HIV-1 protease in action: observation of tetrahedral intermediate and short ionic hydrogen bond SIHB with catalytic aspartate.
J. Am. Chem. Soc., 132, 2010
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5YOK
 | | Structure of HIV-1 Protease in Complex with Inhibitor KNI-1657 | | Descriptor: | (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 | | Authors: | Adachi, M, Hidaka, K, Kuroki, R, Kiso, Y. | | Deposit date: | 2017-10-29 | | Release date: | 2018-07-18 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (0.85 Å) | | Cite: | 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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5WLO
 | | a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands | | Descriptor: | (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, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-07-27 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | 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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5VJ3
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4YOA
 | | Crsystal structure HIV-1 Protease MDR769 L33F Complexed with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 Protease | | Authors: | Kuiper, B.D, Keusch, B, Dewdney, T.G, Chordia, P, Brunzelle, J.S, Ross, K, Kovari, I.A, MacArthur, R, Salimnia, H, Kovari, L.C. | | Deposit date: | 2015-03-11 | | Release date: | 2015-07-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | The L33F darunavir resistance mutation acts as a molecular anchor reducing the flexibility of the HIV-1 protease 30s and 80s loops.
Biochem Biophys Rep, 2, 2015
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4YDG
 | | Crystal structure of compound 10 in complex with HTLV-1 Protease | | Descriptor: | HTLV-1 protease, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO-N-BENZYLBENZENESULFONAMIDE), SULFATE ION | | Authors: | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | Deposit date: | 2015-02-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
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4YE3
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A | | Descriptor: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-02-23 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
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4YDF
 | | Crystal structure of compound 9 in complex with HTLV-1 Protease | | Descriptor: | HTLV-1 Protease, N-benzyl-N-[(3S,4S)-4-{benzyl[(4-nitrophenyl)sulfonyl]amino}pyrrolidin-3-yl]-3-nitrobenzenesulfonamide, SULFATE ION | | Authors: | Kuhnert, M, Blum, A, Steuber, H, Diederich, W.E. | | Deposit date: | 2015-02-22 | | Release date: | 2016-02-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.804 Å) | | Cite: | Privileged Structures Meet Human T-Cell Leukemia Virus-1 (HTLV-1): C2-Symmetric 3,4-Disubstituted Pyrrolidines as Nonpeptidic HTLV-1 Protease Inhibitors.
J.Med.Chem., 58, 2015
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4YHQ
 | | Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A | | Descriptor: | (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, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-02-27 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20.
J.Med.Chem., 58, 2015
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