5UOV
 
 | | HIV-1 wild Type protease with GRL-1118A , an isophthalamide-derived P2-P3 ligand with the sulfonamide isostere as the P2' group | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-02-01 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | 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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5BRY
 | | HIV-1 wild Type protease with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-06-01 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | 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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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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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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2HB3
 | | Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579 | | Descriptor: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2006-06-13 | | Release date: | 2006-08-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance.
J.Med.Chem., 49, 2006
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3NUO
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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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6DJ2
 | | HIV-1 protease with single mutation L76V in complex with Lopinavir | | Descriptor: | 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, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | | Deposit date: | 2018-05-24 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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3TKG
 | | crystal structure of HIV model protease precursor/saquinavir complex | | 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, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | | Deposit date: | 2011-08-26 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease.
Biochemistry, 51, 2012
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4U1J
 | | HLA class I micropolymorphisms determine peptide-HLA landscape and dictate differential HIV-1 escape through identical epitopes | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GAG protein, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | | Deposit date: | 2014-07-15 | | Release date: | 2015-04-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | A molecular switch in immunodominant HIV-1-specific CD8 T-cell epitopes shapes differential HLA-restricted escape.
Retrovirology, 12, 2015
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4U7V
 | | Structure of wild-type HIV protease in complex with degraded photosensitive inhibitor | | Descriptor: | BETA-MERCAPTOETHANOL, N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-L-valinamide, V-1 protease | | Authors: | Pachl, P, Rezacova, P, Schimer, J. | | Deposit date: | 2014-07-31 | | Release date: | 2015-03-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Triggering HIV polyprotein processing by light using rapid photodegradation of a tight-binding protease inhibitor.
Nat Commun, 6, 2015
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3K4V
 | | New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline | | 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, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Olajuyigbe, F.M, Demitri, N, Ajele, J.O, Maurizio, E, Randaccio, L, Geremia, S. | | Deposit date: | 2009-10-06 | | Release date: | 2010-06-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Carbamylation of N-terminal proline.
ACS Med Chem Lett, 1, 2010
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3QAA
 | | HIV-1 wild type protease with a substituted bis-Tetrahydrofuran inhibitor, GRL-044-10A | | 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: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2011-01-10 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design of substituted bis-Tetrahydrofuran (bis-THF)-derived Potent HIV-1 Protease Inhibitors, Protein-ligand X-ray Structure, and Convenient Syntheses of bis-THF and Substituted bis-THF Ligands.
ACS Med Chem Lett, 2, 2011
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3QIO
 | | Crystal Structure of HIV-1 RNase H with engineered E. coli loop and N-hydroxy quinazolinedione inhibitor | | Descriptor: | 3-hydroxy-6-(phenylsulfonyl)quinazoline-2,4(1H,3H)-dione, Gag-Pol polyprotein,Ribonuclease HI,Gag-Pol polyprotein, MANGANESE (II) ION, ... | | Authors: | Lansdon, E.B, Liu, Q. | | Deposit date: | 2011-01-27 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4011 Å) | | Cite: | Structural and Binding Analysis of Pyrimidinol Carboxylic Acid and N-Hydroxy Quinazolinedione HIV-1 RNase H Inhibitors.
Antimicrob.Agents Chemother., 55, 2011
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5AH9
 | | 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)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, PROTEASE | | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Enstrom, O, Unge, J. | | Deposit date: | 2015-02-05 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.44 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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6O48
 | | Wild-type HIV-1 protease in complex with a substrate analog CA-p2 | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Liu, F, Weber, I.T. | | Deposit date: | 2019-02-28 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
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6DIL
 | | HIV-1 protease with single mutation L76V in complex with tipranavir | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2018-05-23 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease.
ACS Omega, 3, 2018
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5JFP
 | | HIV-1 wild Type protease with GRL-097-13A (a Adamantane P1-Ligand with bis-THF in P2 and isobutylamine in P1') | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2016-04-19 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
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5AH6
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aS)-4-chlorohexahydrofuro[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 | | 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 (1.5 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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4Q1Y
 | | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | | Deposit date: | 2014-04-04 | | Release date: | 2015-02-18 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
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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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5AHC
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)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 (1.5 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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3NUJ
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5AHB
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aR)-4-[2-(methylamino)-2-oxoethoxy]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 (1.5 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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