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3S53	HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P212121 Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, IODIDE ION, PHOSPHATE ION, ... Authors: Tie, Y.-F, Wang, Y.-F, Weber, I.T. Deposit date: 2011-05-20 Release date: 2012-03-21 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors. Protein Sci., 21, 2012
5T2Z	Crystal Structure of Multi-drug Resistant HIV-1 Protease PR-S17 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: Agniswamy, J, Weber, I.T. Deposit date: 2016-08-24 Release date: 2017-01-11 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics. PLoS ONE, 11, 2016
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
3SM1	The crystal structure of XMRV protease complexed with pepstatin A Descriptor: FORMIC ACID, Pepstatin A, gag-pro-pol polyprotein Authors: Li, M, Gustchina, A, Wlodawer, A. Deposit date: 2011-06-27 Release date: 2011-10-12 Last modified: 2014-11-12 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structural and biochemical characterization of the inhibitor complexes of xenotropic murine leukemia virus-related virus protease. Febs J., 278, 2011
3SAC	Crystal structure of wild-type HIV-1 protease in complex with AF80 Descriptor: 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide, PHOSPHATE ION, Protease Authors: Schiffer, C.A, Nalam, M.N.L. Deposit date: 2011-06-02 Release date: 2012-06-06 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
3SA7	Crystal structure of wild-type HIV-1 protease in complex with AF55 Descriptor: N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide, PHOSPHATE ION, Protease Authors: Schiffer, C.A, Nalam, M.N.L. Deposit date: 2011-06-02 Release date: 2012-06-06 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
3SA8	Crystal structure of wild-type HIV-1 protease in complex with KB83 Descriptor: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide, ACETATE ION, PHOSPHATE ION, ... Authors: Schiffer, C.A, Nalam, M.N.L. Deposit date: 2011-06-02 Release date: 2012-06-06 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
3SAB	Crystal structure of wild-type HIV-1 protease in complex with AF78 Descriptor: 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide, PHOSPHATE ION, Protease Authors: Schiffer, C.A, Nalam, M.N.L. Deposit date: 2011-06-02 Release date: 2012-06-06 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance To be Published
3B80	HIV-1 protease mutant I54V complexed with gem-diol-amine intermediate NLLTQI Descriptor: CHLORIDE ION, Protease, SODIUM ION, ... Authors: Chumanevich, A.A, Kovalevsky, A.Y, Weber, I.T. Deposit date: 2007-10-31 Release date: 2007-12-18 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Caught in the Act: The 1.5 A Resolution Crystal Structures of the HIV-1 Protease and the I54V Mutant Reveal a Tetrahedral Reaction Intermediate. Biochemistry, 46, 2007
6OTG	HIV-1 protease triple mutants V32I, I47V, V82I 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, FORMIC ACID, GLYCEROL, ... Authors: Wang, Y.-F, Pawar, S, Weber, I.T. Deposit date: 2019-05-03 Release date: 2019-05-29 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I. Biochem.Biophys.Res.Commun., 514, 2019
3NWQ	X-ray structure of ester chemical analogue [O-Ile50,O-Ile50']HIV-1 protease complexed with MVT-101 Descriptor: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, protease Authors: Torbeev, V.Y, Kent, S.B.H. Deposit date: 2010-07-10 Release date: 2011-11-02 Last modified: 2018-01-24 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3O9B	Crystal Structure of wild-type HIV-1 Protease in Complex with kd25 Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, ACETATE ION, GLYCEROL, ... 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 (1.5 Å) Cite: Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
2AVV	Kinetics, stability, and structural changes in high resolution crystal structures of HIV-1 protease with drug resistant mutations L24I, I50V, and G73S Descriptor: ACETIC ACID, CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, ... Authors: Liu, F, Boross, P.I, Wang, Y.F, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. Deposit date: 2005-08-30 Release date: 2006-01-24 Last modified: 2023-08-23 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Kinetic, stability, and structural changes in high-resolution crystal structures of HIV-1 protease with drug-resistant mutations L24I, I50V, and G73S. J.Mol.Biol., 354, 2005
3I2L	Crystal structure of a chemically synthesized [allo-Ile50/50']HIV-1 protease molecule complexed with MVT-101 reduced isostere 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 Authors: Torbeev, V.Y, Kent, S.B.H. Deposit date: 2009-06-29 Release date: 2011-04-27 Last modified: 2014-02-12 Method: X-RAY DIFFRACTION (1.5 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
3NUJ	Crystal Structure of HIV-1 Protease Mutant I54V with Antiviral Drug Amprenavir Descriptor: IODIDE ION, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER Authors: Shen, C.H, Weber, I.T. Deposit date: 2010-07-07 Release date: 2010-08-25 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters. Febs J., 277, 2010
5IVR	Crystal Structure of HIV Protease complexed with methyl N-[(1S)-1-[[2-[(3S)-3-[(4-aminophenyl)methylamino]-4-hydroxy-butyl]phenyl]carbamoyl]-2,2-diphenyl-ethyl]carbamate Descriptor: CHLORIDE ION, N-{2-[(3S)-3-{[(4-aminophenyl)methyl]amino}-4-hydroxybutyl]phenyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, Protease Authors: Su, H.P. Deposit date: 2016-03-21 Release date: 2016-05-18 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group. Acs Med.Chem.Lett., 7, 2016
3O9E	Crystal Structure of wild-type HIV-1 Protease in complex with af60 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, ACETATE ION, PHOSPHATE ION, ... 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 (1.5 Å) Cite: Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance. Chem.Biol., 20, 2013
2I4D	Crystal structure of WT HIV-1 protease with GS-8373 Descriptor: ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID, Protease Authors: Hatada, M. Deposit date: 2006-08-21 Release date: 2007-08-21 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
2I4U	HIV-1 protease with TMC-126 Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease Authors: Hatada, M. Deposit date: 2006-08-22 Release date: 2007-08-28 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
2I4V	HIV-1 protease I84V, L90M with TMC126 Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease Authors: Hatada, M. Deposit date: 2006-08-22 Release date: 2007-08-28 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
4NPU	Crystal Structure of HIV-1 Protease Multiple Mutant P51 Descriptor: Protease Authors: Zhang, Y, Weber, I.T. Deposit date: 2013-11-22 Release date: 2014-10-08 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structures of darunavir-resistant HIV-1 protease mutant reveal atypical binding of darunavir to wide open flaps. Acs Chem.Biol., 9, 2014
6B3G	Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide Descriptor: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide Authors: Su, H.P. Deposit date: 2017-09-21 Release date: 2018-01-03 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors. ACS Med Chem Lett, 8, 2017
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: 2018-01-17 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
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: 2018-01-17 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
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: 2018-01-17 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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