6UWC
 
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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6UWB
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2019-11-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
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6VCE
 | | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.
Acs Med.Chem.Lett., 11, 2020
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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 | | Descriptor: | (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, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2020-01-30 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | 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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6W6Q
 | | WT HTLV-1 Protease in Complex with Darunavir (DRV) | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HTLV-1 Protease | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | To Be Determined
To Be Published
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6W6T
 | | WT HIV-1 Protease in Complex with Phosphonated UMass6 (PU6) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | To Be Determined
To Be Published
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6W6R
 | | WT HTLV-1 Protease in Complex with UMass6 (UM6) | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, HTLV-1 Protease | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | To Be Determined
To Be Published
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6W6S
 | | WT HTLV-1 Protease in Complex with Phosphonated UMass6 (PU6) | | Descriptor: | HTLV-1 Protease, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | Authors: | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | Deposit date: | 2020-03-17 | | Release date: | 2021-03-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | To Be Determined
To Be Published
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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 | | Descriptor: | (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, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2020-01-30 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | 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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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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4YOB
 | | Crystal Structure of Apo HIV-1 Protease MDR769 L33F | | Descriptor: | HIV-1 Protease | | Authors: | Kuiper, B.D, Keusch, B, Dewdney, T.G, Chordia, P, Ross, K, Brunzelle, J.S, Kovari, I.A, MacArthur, R, Salimnia, H, Kovari, L.C. | | Deposit date: | 2015-03-11 | | Release date: | 2015-07-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.504 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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4Z50
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20D25N with Tucked Flap | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Agniswamy, J, Shen, C.-H, Weber, I.T. | | Deposit date: | 2015-04-02 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Conformational variation of an extreme drug resistant mutant of HIV protease.
J.Mol.Graph.Model., 62, 2015
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4ZIP
 | | HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand) | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-04-28 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
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4ZLS
 | | HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand) | | Descriptor: | ACETATE ION, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-05-01 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Structure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme-Inhibitor X-ray Structural Studies.
J.Med.Chem., 58, 2015
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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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4Z4X
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5AHA
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, PROTEASE | | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | | Deposit date: | 2015-02-05 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | 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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4QJ7
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4QJ9
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4QJ6
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4RVJ
 | | Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with amprenavir | | Descriptor: | HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | Authors: | Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Mitsuya, H. | | Deposit date: | 2014-11-26 | | Release date: | 2016-05-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 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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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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