2XYE
| HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents | Descriptor: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE | Authors: | Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M. | Deposit date: | 2010-11-17 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents Med.Chem.Commun., 2, 2011
|
|
2XYF
| HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents | Descriptor: | METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE | Authors: | Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M. | Deposit date: | 2010-11-17 | Release date: | 2011-12-07 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents Med.Chem.Commun., 2, 2011
|
|
2Z4O
| Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-98065 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T. | Deposit date: | 2007-06-20 | Release date: | 2008-04-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease. J.Med.Chem., 50, 2007
|
|
2Z54
| The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir | Descriptor: | BETA-MERCAPTOETHANOL, HIV-1 Protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE | Authors: | Brynda, J, Klara, S, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J. | Deposit date: | 2007-06-28 | Release date: | 2008-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir. Protein Sci., 17, 2008
|
|
2ZGA
| HIV-1 protease in complex with a dimethylallyl decorated pyrrolidine based inhibitor (hexagonal space group) | Descriptor: | (3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine, Protease | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | Deposit date: | 2008-01-21 | Release date: | 2009-02-03 | 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
|
|
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
|
|
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
|
|
3AID
| |
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|