7MAC
 
 | | HIV-1 Protease (I84V) in Complex with PD4 (LR4-23) | | Descriptor: | Protease, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)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 (1.7 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with PD4 (LR4-23)
To Be Published
|
|
7MAR
 | | Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV | | 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: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
To Be Published
|
|
1K2B
 | | Combining Mutations in HIV-1 Protease to Understand Mechanisms of Resistance | | 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, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, W Harrison, R, Weber, I.T. | | Deposit date: | 2001-09-26 | | Release date: | 2002-07-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
|
|
3I8W
 | |
1DIF
 | | HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285 | | Descriptor: | BETA-MERCAPTOETHANOL, HIV-1 PROTEASE, N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE | | Authors: | Silva, A.M, Cachau, R.E, Sham, H.L, Erickson, J.W. | | Deposit date: | 1995-10-09 | | Release date: | 1996-03-08 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibition and catalytic mechanism of HIV-1 aspartic protease.
J.Mol.Biol., 255, 1996
|
|
1FFI
 | | 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: | 2000-07-25 | | Release date: | 2001-06-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 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
|
|
3NLS
 | | Crystal Structure of HIV-1 Protease in Complex with KNI-10772 | | Descriptor: | (4R)-3-[(2R,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Gabelli, S.B, Kawasaki, Y, Freire, E, Amzel, L.M. | | Deposit date: | 2010-06-21 | | Release date: | 2011-09-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of HIV-1 Protease in Complex with KNI-10772
To be Published
|
|
1XL5
 | | HIV-1 Protease in complex with amidhyroxysulfone | | Descriptor: | CHLORIDE ION, N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE, PROTEASE RETROPEPSIN | | Authors: | Boettcher, J, Specker, E, Heine, A, Klebe, G. | | Deposit date: | 2004-09-30 | | Release date: | 2005-06-07 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | An Old Target Revisited: Two New Privileged Skeletons and an Unexpected Binding Mode For HIV-Protease Inhibitors
Angew.Chem.Int.Ed.Engl., 44, 2005
|
|
3QRM
 | |
7MAE
 | | HIV-1 Protease (I84V) in Complex with PU1 (LR3-46) | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]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: | 2022-04-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | HIV-1 Protease in Complex with ligands
To Be Published
|
|
6P9B
 | |
5E5K
 | | Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with darunavir at pH 4.3 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 protease | | Authors: | Kovalevsky, A.Y, Das, A. | | Deposit date: | 2015-10-08 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | NEUTRON DIFFRACTION (1.75 Å), X-RAY DIFFRACTION | | Cite: | Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.
Angew.Chem.Int.Ed.Engl., 55, 2016
|
|
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
|
|
7M9L
 | | HIV-1 Protease WT (NL4-3) in Complex with LR4-15 | | Descriptor: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-[(2-ethylbutyl){4-[(1S)-1-hydroxyethyl]benzene-1-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 (1.752 Å) | | Cite: | HIV-1 Protease WT (NL4-3) in Complex with LR4-15
To Be Published
|
|
1FEJ
 | | 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: | 2000-07-21 | | Release date: | 2001-06-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.78 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
|
|
2PWC
 | | HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ... | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-05-11 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
|
|
4GB2
 | | HIV-1 protease (mutant Q7K L33I L63I) in complex with a bicyclic pyrrolidine inhibitor | | Descriptor: | (4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione, CHLORIDE ION, GLYCEROL, ... | | Authors: | Stieler, M, Heine, A, Klebe, G. | | Deposit date: | 2012-07-26 | | Release date: | 2013-07-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.788 Å) | | Cite: | Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors
To be Published
|
|
7MAI
 | | HIV-1 Protease (I84V) in Complex with PU5 (LR4-47) | | Descriptor: | Protease, diethyl [(4-{(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl][(2S)-2-methylbutyl]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 (1.79 Å) | | Cite: | HIV-1 Protease (I84V) in Complex with PU5 (LR4-47)
To Be Published
|
|
1FG6
 | | 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: | 2000-07-25 | | Release date: | 2001-06-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 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
|
|
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
|
|
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
|
|
3KDD
 | | Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10265 | | Descriptor: | (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H- inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease | | Authors: | Chufan, E.E, Kawasaki, Y, Freire, E, Amzel, L.M. | | Deposit date: | 2009-10-22 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
|
|
2O4P
 | | Crystal Structure of HIV-1 Protease (Q7K) in Complex with Tipranavir | | Descriptor: | GLYCEROL, N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, protease | | Authors: | Kang, L.W, Armstrong, A.A, Muzammil, S, Jakalian, A, Bonneau, P.R, Schmelmer, V, Freire, E, Amzel, L.M. | | Deposit date: | 2006-12-04 | | Release date: | 2006-12-12 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Unique thermodynamic response of tipranavir to human immunodeficiency virus type 1 protease drug resistance mutations.
J.Virol., 81, 2007
|
|
3JVW
 | | HIV-1 Protease Mutant G86A with symmetric inhibitor DMP323 | | Descriptor: | Gag-Pol polyprotein, [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHEN YLMETHYL)]-2H-1,3-DIAZEPINONE | | Authors: | Tie, Y, Weber, I.T. | | Deposit date: | 2009-09-17 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease
Proteins, 78, 2009
|
|
3JW2
 | | HIV-1 Protease Mutant G86S 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, CHLORIDE ION, Gag-Pol polyprotein, ... | | Authors: | Tie, Y, Weber, I.T. | | Deposit date: | 2009-09-17 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Highly conserved glycine 86 and arginine 87 residues contribute differently to the structure and activity of the mature HIV-1 protease
Proteins, 78, 2009
|
|
