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1RL8	Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir Descriptor: RITONAVIR, protease RETROPEPSIN Authors: Rezacova, P, Brynda, J, Sedlacek, J, Konvalinka, J, Fabry, M, Horejsi, M. Deposit date: 2003-11-25 Release date: 2005-04-19 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2 Å) Cite: Crystal structure of the complex of resistant strain of hiv-1 protease(v82a mutant) with ritonavir To be Published, 2005
1SBG	AN ORALLY-BIOAVAILABLE HIV-1 PROTEASE INHIBITOR CONTAINING AN IMIDAZOLE-DERIVED PEPTIDE BOND REPLACEMENT. CRYSTALLOGRAPHIC AND PHARMACOKINETIC ANALYSIS Descriptor: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV-1 PROTEASE Authors: Abdel-Meguid, S, Zhao, B. Deposit date: 1994-05-24 Release date: 1994-10-15 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.3 Å) Cite: An orally bioavailable HIV-1 protease inhibitor containing an imidazole-derived peptide bond replacement: crystallographic and pharmacokinetic analysis. Biochemistry, 33, 1994
1UPJ	HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN Descriptor: 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE, HIV-1 PROTEASE Authors: Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N. Deposit date: 1996-03-04 Release date: 1996-10-14 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.22 Å) Cite: Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors. J.Med.Chem., 38, 1995
1T7J	crystal structure of inhibitor amprenavir in complex with a multi-drug resistant variant of HIV-1 protease (L63P/V82T/I84V) Descriptor: ACETATE ION, Pol Polyprotein, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER Authors: King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A. Deposit date: 2004-05-10 Release date: 2005-05-10 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor J.Med.Chem., 48, 2005
1T7I	The structural and thermodynamic basis for the binding of TMC114, a next-generation HIV-1 protease inhibitor. 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: King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigerinck, P.B.T.P, De Bethune, M.-P, Schiffer, C.A. Deposit date: 2004-05-10 Release date: 2005-05-10 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (1.35 Å) Cite: Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor J.Med.Chem., 48, 2005
1TCX	HIV TRIPLE MUTANT PROTEASE COMPLEXED WITH INHIBITOR SB203386 Descriptor: (2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE, HIV PROTEASE Authors: Hoog, S.S, Abdel-Meguid, S.S. Deposit date: 1996-06-05 Release date: 1996-12-07 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Human immunodeficiency virus protease ligand specificity conferred by residues outside of the active site cavity. Biochemistry, 35, 1996
1TSU	CRYSTAL STRUCTURE OF DECAMER NCP1 SUBSTRATE PEPTIDE IN COMPLEX WITH WILD-TYPE D25N HIV-1 PROTEASE VARIANT Descriptor: NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein Authors: Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. Deposit date: 2004-06-21 Release date: 2005-03-29 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease J.Virol., 78, 2004
1T7K	Crystal Structure of HIV Protease complexed with Arylsulfonamide azacyclic urea Descriptor: 3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE, Pol polyprotein [Contains: Protease (Retropepsin)] Authors: Huang, P.P, Randolph, J.T, Klein, L.L, Vasavanonda, S, Dekhtyar, T, Stoll, V.S, Kempf, D.J. Deposit date: 2004-05-10 Release date: 2004-10-05 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Synthesis and Antiviral Activity of P1' Arylsulfonamide Azacyclic Urea HIV Protease Inhibitors Bioorg.Med.Chem.Lett., 14, 2004
1SP5	Crystal structure of HIV-1 protease complexed with a product of autoproteolysis Descriptor: 5-mer peptide from Protease, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... Authors: Vondrackova, E, Hasek, J, Jaskolski, M, Rezacova, P, Dohnalek, J, Skalova, T, Petrokova, H, Duskova, J, Brynda, J, Sedlacek, J. Deposit date: 2004-03-16 Release date: 2005-07-19 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Product of enzymatic self-cleavage bound in the active site of HIV protease To be Published
1SGU	Comparing the Accumulation of Active Site and Non-active Site Mutations in the HIV-1 Protease Descriptor: N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, POL polyprotein Authors: Clemente, J.C, Moose, R.E, Hemrajani, R, Govindasamy, L, Reutzel, R, Mckenna, R, Abandje-McKenna, M, Goodenow, M.M, Dunn, B.M. Deposit date: 2004-02-24 Release date: 2004-10-05 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Comparing the Accumulation of Active- and Nonactive-Site Mutations in the HIV-1 Protease. Biochemistry, 43, 2004
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
1T3R	HIV protease wild-type in complex with TMC114 inhibitor Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, PHOSPHATE ION, protease RETROPEPSIN Authors: King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigernick, P.B, de Bethune, M.P, Schiffer, C.A. Deposit date: 2004-04-27 Release date: 2005-05-03 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (1.2 Å) Cite: Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor J.Med.Chem., 48, 2005
1W5W	HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor Descriptor: (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-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 (1.8 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
1SDT	Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Descriptor: CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN Authors: Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. Deposit date: 2004-02-14 Release date: 2004-05-25 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Crystal structures of HIV protease V82A and L90M mutants reveal changes in the indinavir-binding site Eur.J.Biochem., 271, 2004
1SIV	THREE-DIMENSIONAL STRUCTURE OF A SIV PROTEASE(SLASH)INHIBITOR COMPLEX. IMPLICATIONS FOR THE DESIGN OF HIV-1 AND HIV-2 PROTEASE INHIBITORS Descriptor: SIV PROTEASE, methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate Authors: Zhao, B, Abdel-Meguid, S. Deposit date: 1993-08-24 Release date: 1994-01-31 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Three-dimensional structure of a simian immunodeficiency virus protease/inhibitor complex. Implications for the design of human immunodeficiency virus type 1 and 2 protease inhibitors. Biochemistry, 32, 1993
1SDU	Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. Descriptor: ACETATE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, SULFATE ION, ... Authors: Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. Deposit date: 2004-02-14 Release date: 2004-05-25 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.25 Å) Cite: Crystal structures of HIV protease V82A and L90M mutants reveal changes in the indinavir-binding site Eur.J.Biochem., 271, 2004
1SH9	Comparing the Accumulation of Active Site and Non-active Site Mutations in the HIV-1 Protease Descriptor: POL polyprotein, RITONAVIR Authors: Clemente, J.C, Moose, R.E, Hemrajani, R, Govindasamy, L, Reutzel, R, McKenna, R, Abanje-McKenna, M, Goodenow, M.M, Dunn, B.M. Deposit date: 2004-02-25 Release date: 2004-10-05 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Comparing the Accumulation of Active- and Nonactive-Site Mutations in the HIV-1 Protease. Biochemistry, 43, 2004
1SIP	ALTERNATIVE NATIVE FLAP CONFORMATION REVEALED BY 2.3 ANGSTROMS RESOLUTION STRUCTURE OF SIV PROTEINASE Descriptor: UNLIGANDED SIV PROTEASE Authors: Wilderspin, A.F. Deposit date: 1994-04-13 Release date: 1994-08-31 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Alternative native flap conformation revealed by 2.3 A resolution structure of SIV proteinase. J.Mol.Biol., 239, 1994
1W5V	HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor Descriptor: HIV-1 PROTEASE, N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] 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: 2004-12-01 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.8 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
3GI4	Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease Descriptor: 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide, ACETATE ION, PHOSPHATE ION, ... Authors: Nalam, M.N.L, Schiffer, C.A. Deposit date: 2009-03-05 Release date: 2010-03-09 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance. J.Virol., 84, 2010
3HAU	Crystal structure of chemically synthesized HIV-1 protease with reduced isostere MVT-101 inhibitor Descriptor: HIV-1 protease, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, SULFATE ION Authors: Torbeev, V.Y, Kent, S.B.H. Deposit date: 2009-05-02 Release date: 2011-04-27 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3HDK	Crystal structure of chemically synthesized [Aib51/51']HIV-1 protease Descriptor: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [Aib51/51']HIV-1 protease Authors: Torbeev, V.Y, Kent, S.B.H. Deposit date: 2009-05-07 Release date: 2010-04-28 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3HZC	Crystal structure of a chemically synthesized 203 amino acid 'covalent dimer' [Gly51;Aib51']HIV-1 protease molecule complexed with MVT-101 reduced isostere inhibitor Descriptor: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [Gly51;Aib51'] 'covalent dimer' HIV-1 protease Authors: Torbeev, V.Y, Kent, S.B.H. Deposit date: 2009-06-23 Release date: 2011-04-27 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Hydrogen bonds at the protein-inhibitor interface in the HIV-1 protease / inhibitors complexes probed by total chemical synthesis and X-ray crystallography To be Published
3IAW	Crystal structure of a chemically synthesized 203 amino acid 'covalent dimer' [Gly51;Aib51']HIV-1 protease molecule complexed with MVT-101 reduced isostere inhibitor at 1.6 A resolution Descriptor: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, SULFATE ION, [Gly51;Aib51'] 'covalent dimer' HIV-1 protease Authors: Torbeev, V.Y, Kent, S.B.H. Deposit date: 2009-07-14 Release date: 2011-04-27 Last modified: 2012-12-12 Method: X-RAY DIFFRACTION (1.61 Å) Cite: Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3I8W	Crystal structure of a metallacarborane inhibitor bound to HIV protease Descriptor: CHLORIDE ION, COBALT BIS(1,2-DICARBOLLIDE), GLYCEROL, ... Authors: Rezacova, P. Deposit date: 2009-07-10 Release date: 2009-12-01 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Design of HIV Protease Inhibitors Based on Inorganic Polyhedral Metallacarboranes J.Med.Chem., 52, 2009

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