6E9A
 
 | | HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND | | Descriptor: | (3aS,5R,6aR)-2-oxohexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-07-31 | | Release date: | 2018-11-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies.
J. Med. Chem., 61, 2018
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3A2O
 | | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | | Descriptor: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | | Authors: | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | | Deposit date: | 2009-05-26 | | Release date: | 2010-03-02 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.
J.Med.Chem., 52, 2009
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2ZYE
 | | Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by Neutron Crystallography | | Descriptor: | (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide, protease | | Authors: | Adachi, M, Ohhara, T, Tamada, T, Okazaki, N, Kuroki, R. | | Deposit date: | 2009-01-20 | | Release date: | 2009-03-24 | | Last modified: | 2021-11-10 | | Method: | NEUTRON DIFFRACTION (1.9 Å) | | Cite: | Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Proc.Natl.Acad.Sci.USA, 2009
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3AID
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3BGC
 | | HIV-1 protease in complex with a benzyl decorated oligoamine | | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide), Protease | | Authors: | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-11-26 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
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3B7V
 | | HIV-1 protease complexed with gem-diol-amine tetrahedral intermediate NLLTQI | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Kovalevsky, A.Y, Chumanevich, A.A, Weber, I.T. | | Deposit date: | 2007-10-31 | | Release date: | 2007-12-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.46 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
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6FIV
 | | STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH AN EFFICIENT INHIBITOR OF FIV PR | | Descriptor: | RETROPEPSIN, 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: | 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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3BC4
 | | I84V HIV-1 protease in complex with a pyrrolidine diester | | Descriptor: | 2-aminoethyl naphthalen-1-ylacetate, DIMETHYL SULFOXIDE, protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-11-12 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Targeting the open-flap conformation of HIV-1 protease with pyrrolidine-based inhibitors
Chemmedchem, 3, 2008
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3BHE
 | | HIV-1 protease in complex with a three armed pyrrolidine derivative | | Descriptor: | N-({(3R,4R)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-N-(2-methylpropyl)benzenesulfonamide, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-11-28 | | Release date: | 2008-12-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | HIV-1 protease in complex with a three armed pyrrolidine derivative
To be Published
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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
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3BGB
 | | HIV-1 protease in complex with a isobutyl decorated oligoamine | | Descriptor: | CHLORIDE ION, N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide], Protease | | Authors: | Boettcher, J, Blum, A, Sammet, B, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-11-26 | | Release date: | 2008-09-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Achiral oligoamines as versatile tool for the development of aspartic protease inhibitors
Bioorg.Med.Chem., 16, 2008
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3BXS
 | | Crystal Structures Of Highly Constrained Substrate And Hydrolysis Products Bound To HIV-1 Protease. Implications For Catalytic Mechanism | | Descriptor: | (9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid, Protease, SULFATE ION | | Authors: | Tyndall, J.D, Pattenden, L.K, Reid, R.C, Hu, S.H, Alewood, D, Alewood, P.F, Walsh, T, Fairlie, D.P, Martin, J.L. | | Deposit date: | 2008-01-14 | | Release date: | 2008-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of Highly Constrained Substrate and Hydrolysis Products Bound to HIV-1 Protease. Implications for the Catalytic Mechanism
Biochemistry, 47, 2008
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3BVB
 | | Cystal structure of HIV-1 Active Site Mutant D25N and 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, CHLORIDE ION, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-01-05 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
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3BVA
 | | Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor | | Descriptor: | GLYCEROL, 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: | Liu, F, Weber, I.T. | | Deposit date: | 2008-01-05 | | Release date: | 2008-04-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
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3BXR
 | | Crystal Structures Of Highly Constrained Substrate And Hydrolysis Products Bound To HIV-1 Protease. Implications For Catalytic Mechanism | | Descriptor: | (9S,12S)-9-(1-methylethyl)-N-[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide, Protease, SULFATE ION | | Authors: | Tyndall, J.D, Pattenden, L.K, Reid, R.C, Hu, S.H, Alewood, D, Alewood, P.F, Walsh, T, Fairlie, D.P, Martin, J.L. | | Deposit date: | 2008-01-14 | | Release date: | 2008-03-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structures of Highly Constrained Substrate and Hydrolysis Products Bound to HIV-1 Protease. Implications for the Catalytic Mechanism
Biochemistry, 47, 2008
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3D3T
 | | Crystal Structure of HIV-1 CRF01_AE in complex with the substrate p1-p6 | | Descriptor: | HIV-1 protease, P1-P6 SUBSTRATE PEPTIDE | | Authors: | Bandaranayake, R.M, Prabu-Jeyabalan, M, Kakizawa, J, Sugiura, W, Schiffer, C.A. | | Deposit date: | 2008-05-12 | | Release date: | 2008-07-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural analysis of human immunodeficiency virus type 1 CRF01_AE protease in complex with the substrate p1-p6.
J.Virol., 82, 2008
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3D20
 | | Crystal structure of HIV-1 mutant I54V and inhibitor DARUNAVIA | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, HIV-1 Protease, ... | | Authors: | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2008-05-07 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3D1Y
 | | Crystal structure of HIV-1 mutant I54V and inhibitor SAQUINA | | 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, HIV-1 Protease, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-05-06 | | Release date: | 2008-05-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3D1X
 | | Crystal structure of HIV-1 mutant I54M and inhibitor 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, CHLORIDE ION, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-05-06 | | Release date: | 2008-06-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3CYW
 | | Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-04-27 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3CKT
 | | HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (orthorombic space group) | | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, CHLORIDE ION, Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2008-03-17 | | Release date: | 2009-03-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Two Solutions for the Same Problem: Multiple Binding Modes of Pyrrolidine-Based HIV-1 Protease Inhibitors
J.Mol.Biol., 410, 2011
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3CYX
 | | Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira | | 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, ACETIC ACID, GLYCEROL, ... | | Authors: | Liu, F, Weber, I.T. | | Deposit date: | 2008-04-27 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3D1Z
 | | Crystal structure of HIV-1 mutant I54M and 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, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | | Deposit date: | 2008-05-07 | | Release date: | 2008-05-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
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3DJK
 | | Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0255A | | Descriptor: | (5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.F, Weber, I.T. | | Deposit date: | 2008-06-23 | | Release date: | 2008-09-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Flexible cyclic ethers/polyethers as novel P2-ligands for HIV-1 protease inhibitors: design, synthesis, biological evaluation, and protein-ligand X-ray studies
J.Med.Chem., 51, 2008
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3DCK
 | | X-ray structure of D25N chemical analogue of HIV-1 protease complexed with ketomethylene isostere inhibitor | | Descriptor: | (2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-(acetylamino)-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N~1~-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide, Chemical analogue HIV-1 protease | | Authors: | Torbeev, V.Y, Mandal, K, Terechko, V.A, Kent, S.B.H. | | Deposit date: | 2008-06-03 | | Release date: | 2008-08-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of chemically synthesized HIV-1 protease and a ketomethylene isostere inhibitor based on the p2/NC cleavage site
Bioorg.Med.Chem.Lett., 18, 2008
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