2PSV
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3EKV
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2UXZ
| Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic | Descriptor: | HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE | Authors: | Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K. | Deposit date: | 2007-04-02 | Release date: | 2008-05-20 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic. J.Med.Chem., 51, 2008
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7M9L
| HIV-1 Protease WT (NL4-3) in Complex with LR4-15 | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-sulfonyl}amino]-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-15 To Be Published
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3LZU
| Crystal Structure of a Nelfinavir Resistant HIV-1 CRF01_AE Protease variant (N88S) in Complex with the Protease 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, ACETATE ION, HIV-1 protease | Authors: | Schiffer, C.A, Bandaranayake, R.M. | Deposit date: | 2010-03-01 | Release date: | 2010-08-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways. J.Virol., 84, 2010
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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: | 2023-11-22 | 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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3OY4
| Crystal Structure of HIV-1 L76V Protease in Complex with the Protease 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, ACETATE ION, HIV-1 PROTEASE, ... | Authors: | Schiffer, C.A, Nalivaika, E.A, Bandaranayake, R.M. | Deposit date: | 2010-09-22 | Release date: | 2011-02-09 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Crystal Structure of HIV-1 L76V Protease in Complex with the Protease Inhibitor Darunavir. To be Published
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2UY0
| Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary- Alcohol-Containing Transition-State Mimic | Descriptor: | HIV-1 PROTEASE, METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE | Authors: | Ginman, N, Samuelsson, B, Hallberg, A, Unge, J.T, Unge, T.K. | Deposit date: | 2007-04-02 | Release date: | 2008-05-20 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Two-Carbon-Elongated HIV-1 Protease Inhibitors with a Tertiary-Alcohol-Containing Transition-State Mimic. J.Med.Chem., 51, 2008
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3KFP
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3KFN
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5KR2
| Protease PR5-SQV | 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 PR5-SQV | Authors: | Liu, Z, Poole, K.M, Mahon, B.P, McKenna, R, Fanucci, G.E. | Deposit date: | 2016-07-06 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Effects of Hinge-region Natural Polymorphisms on Human Immunodeficiency Virus-Type 1 Protease Structure, Dynamics, and Drug Pressure Evolution. J.Biol.Chem., 291, 2016
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1FEJ
| STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE: HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES | Descriptor: | N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, PROTEASE RETROPEPSIN | Authors: | Mahalingam, B, Louis, J.M, Harrison, R.W, Weber, I.T. | Deposit date: | 2000-07-21 | Release date: | 2001-06-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structural implications of drug-resistant mutants of HIV-1 protease: high-resolution crystal structures of the mutant protease/substrate analogue complexes. Proteins, 43, 2001
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4OBG
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2PWC
| HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | Descriptor: | CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ... | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2007-05-11 | Release date: | 2008-04-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
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4DJO
| Crystal Structure of wild-type HIV-1 Protease in Complex with MKP56 | Descriptor: | 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, GLYCEROL, ... | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2012-02-02 | Release date: | 2012-08-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. J.Med.Chem., 55, 2012
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4GB2
| HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor | Descriptor: | (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, GLYCEROL, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2012-07-26 | Release date: | 2013-07-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.788 Å) | Cite: | Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors To be Published
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7MAI
| HIV-1 Protease (I84V) in Complex with PU5 (LR4-47) | Descriptor: | Protease, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | HIV-1 Protease (I84V) in Complex with PU5 (LR4-47) To Be Published
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1EC0
| HIV-1 protease in complex with the inhibitor bea403 | Descriptor: | HIV-1 PROTEASE, N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] | Authors: | Unge, T. | Deposit date: | 2000-01-25 | Release date: | 2002-06-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Symmetric fluoro-substituted diol-based HIV protease inhibitors. Ortho-fluorinated and meta-fluorinated P1/P1'-benzyloxy side groups significantly improve the antiviral activity and preserve binding efficacy Eur.J.Biochem., 271, 2004
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4DQH
| Crystal Structure of (R14C/E65C) HIV-1 Protease in complex with DRV | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, GLYCEROL, Wild-type HIV-1 protease dimer | Authors: | Schiffer, C.A, Mittal, S. | Deposit date: | 2012-02-15 | Release date: | 2012-03-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
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4EJK
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7LEE
| HIV-1 Protease WT (NL4-3) in Complex with PU5 (LR4-47) | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.795 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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4Q5M
| D30N tethered HIV-1 protease dimer/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, Protease | Authors: | Prashar, V, Bihani, S.C, Ferrer, J.L, Hosur, M.V. | Deposit date: | 2014-04-17 | Release date: | 2015-04-08 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.795 Å) | Cite: | Structural Basis of Why Nelfinavir-Resistant D30N Mutant of HIV-1 Protease Remains Susceptible to Saquinavir. Chem.Biol.Drug Des., 86, 2015
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7LE9
| HIV-1 Protease WT (NL4-3) in Complex with PD5 (LR4-22) | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2021-01-14 | Release date: | 2022-01-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.797 Å) | Cite: | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues To Be Published
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3ZPU
| Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors | Descriptor: | CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | Authors: | Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M. | Deposit date: | 2013-03-01 | Release date: | 2013-11-06 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors J.Med.Chem., 56, 2013
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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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