7MAN
| HIV-1 Protease (I84V) in Complex with PU9 (LR2-80) | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)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, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.892 Å) | Cite: | HIV-1 Protease (I84V) in Complex with PU9 (LR2-80) To Be Published
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7M9O
| HIV-1 Protease (I84V) in Complex with LR3-48 | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-4-[{4-[(1R)-1-hydroxyethyl]benzene-1-sulfonyl}(2-methylpropyl)amino]butyl}phenoxy)methyl]phosphonate | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2021-03-31 | Release date: | 2022-04-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.895 Å) | Cite: | HIV-1 Protease in Complex with ligands To Be Published
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4QGI
| X-ray crystal structure of HIV-1 protease variant G48T/L89M 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, GLYCEROL, Protease | Authors: | Mahon, B.P, McKenna, R, Goldfarb, N. | Deposit date: | 2014-05-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.896 Å) | Cite: | Defective Hydrophobic Sliding Mechanism and Active Site Expansion in HIV-1 Protease Drug Resistant Variant Gly48Thr/Leu89Met: Mechanisms for the Loss of Saquinavir Binding Potency. Biochemistry, 54, 2015
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7MAL
| HIV-1 Protease (I84V) in Complex with PU8 (LR4-06) | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]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 (1.898 Å) | Cite: | HIV-1 Protease (I84V) in Complex with PU8 (LR4-06) To Be Published
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6DH0
| Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex 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, Protease | Authors: | Lockbaum, G.J, Schiffer, C.A. | Deposit date: | 2018-05-18 | Release date: | 2018-12-26 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease. ACS Infect Dis, 5, 2019
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6OOS
| HIV-1 Protease NL4-3 L90M Mutant in complex 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, NL4-3 PROTEASE, SULFATE ION | Authors: | Henes, M, Kosovrasti, K, Lockbaum, G.J, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A, Whitfield, T.W. | Deposit date: | 2019-04-23 | Release date: | 2019-08-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance. Biochemistry, 58, 2019
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2WL0
| HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimic with Improved Cell-Based Antiviral Activity | Descriptor: | METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE, PROTEASE | Authors: | Mahalingam, A.K, Axelsson, L, Ekegren, J.K, Wannberg, J, Kihlstrom, J, Wallberg, H, Samuelsson, B, Larhed, M, Hallberg, A, Unge, T. | Deposit date: | 2009-06-19 | Release date: | 2009-12-15 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | HIV-1 Protease Inhibitors with a Transition-State Mimic Comprising a Tertiary Alcohol: Improved Antiviral Activity in Cells. J.Med.Chem., 53, 2010
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3NWX
| X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with KVS-1 inhibitor | Descriptor: | N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide, SULFATE ION, protease | Authors: | Torbeev, V.Y, Kent, S.B.H. | Deposit date: | 2010-07-12 | Release date: | 2011-11-02 | Last modified: | 2019-07-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
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2AID
| STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN | Descriptor: | 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL, CHLORIDE ION, HUMAN IMMUNODEFICIENCY VIRUS PROTEASE | Authors: | Rutenber, E.E, Fauman, E.B, Keenan, R.J, Stroud, R.M. | Deposit date: | 1997-04-17 | Release date: | 1997-10-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design. J.Biol.Chem., 268, 1993
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3O9A
| Crystal Structure of wild-type HIV-1 Protease in complex with kd14 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, PHOSPHATE ION, Pol polyprotein | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2010-08-04 | Release date: | 2011-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
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6PJI
| HIV-1 Protease NL4-3 WT in Complex with LR3-43 | Descriptor: | Protease NL4-3, SULFATE ION, methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate | 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: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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1W5X
| HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | Descriptor: | (2R,3R,4R,5R)-2,5-BIS[(2,3-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE, POL POLYPROTEIN | Authors: | Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T. | Deposit date: | 2004-08-10 | Release date: | 2004-12-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 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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4UPJ
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1W5Y
| HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor | Descriptor: | (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE, POL POLYPROTEIN | Authors: | Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T. | Deposit date: | 2004-08-10 | Release date: | 2004-10-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 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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1FGC
| 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: | 2000-07-28 | Release date: | 2001-06-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 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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1FFF
| STRUCTURAL IMPLICATIONS OF DRUG RESISTANT MUTANTS OF HIV-1 PROTEASE : HIGH RESOLUTION CRYSTAL STRUCTURES OF THE MUTANT PROTEASE/SUBSTRATE ANALOG COMPLEXES. | Descriptor: | N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, PROTEASE RETROPEPSIN | Authors: | Mahalingam, B, Louis, J.M, Harrison, R.W, Weber, I.T. | Deposit date: | 2000-07-25 | Release date: | 2001-06-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 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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5FIV
| STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH AN EFFICIENT INHIBITOR OF FIV PR | Descriptor: | RETROPEPSIN, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | Authors: | Li, M, Lee, T, Morris, G, Laco, G, Wong, C, Olson, A, Elder, J, Wlodawer, A, Gustchina, A. | Deposit date: | 1998-12-02 | Release date: | 1998-12-09 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease Proteins, 38, 2000
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2BPY
| HIV-1 protease-inhibitor complex | Descriptor: | HIV-1 PROTEASE, N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)-TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N-METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)-PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE | Authors: | Munshi, S, Chen, Z. | Deposit date: | 1998-01-22 | Release date: | 1999-02-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme. Acta Crystallogr.,Sect.D, 54, 1998
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2BPV
| HIV-1 protease-inhibitor complex | Descriptor: | 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE, HIV-1 PROTEASE | Authors: | Munshi, S, Chen, Z. | Deposit date: | 1998-01-22 | Release date: | 1999-02-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid X-ray diffraction analysis of HIV-1 protease-inhibitor complexes: inhibitor exchange in single crystals of the bound enzyme. Acta Crystallogr.,Sect.D, 54, 1998
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2PK5
| Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075 | Descriptor: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease | Authors: | Armstrong, A.A, Lafont, V, Kiso, Y, Freire, E, Amzel, L.M. | Deposit date: | 2007-04-17 | Release date: | 2007-05-08 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Compensating enthalpic and entropic changes hinder binding affinity optimization. Chem.Biol.Drug Des., 69, 2007
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1B11
| STRUCTURE OF FELINE IMMUNODEFICIENCY VIRUS PROTEASE COMPLEXED WITH TL-3-093 | Descriptor: | PROTEIN (Feline Immunodeficiency Virus PROTEASE), SULFATE ION, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate | Authors: | Gustchina, A, Li, M, Wlodawer, A. | Deposit date: | 1998-11-25 | Release date: | 1998-12-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease Proteins, 38, 2000
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2Q55
| Crystal structure of KK44 bound to HIV-1 protease | Descriptor: | (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE, PHOSPHATE ION, Protease | Authors: | Schiffer, C.A, Nalam, M.N.L. | Deposit date: | 2007-05-31 | Release date: | 2007-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres. J.Med.Chem., 50, 2007
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2PYM
| HIV-1 PR mutant in complex with nelfinavir | Descriptor: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN | Authors: | Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J. | Deposit date: | 2007-05-16 | Release date: | 2008-02-26 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants J.Mol.Biol., 374, 2007
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1G6L
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4OBD
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