2PK5
 
 | | Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075 | | Descriptor: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease | | Authors: | Armstrong, A.A, Lafont, V, Kiso, Y, Freire, E, Amzel, L.M. | | Deposit date: | 2007-04-17 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Compensating enthalpic and entropic changes hinder binding affinity optimization.
Chem.Biol.Drug Des., 69, 2007
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2PSV
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2Q54
 | | Crystal structure of KB73 bound to HIV-1 protease | | Descriptor: | ACETATE ION, N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-05-31 | | Release date: | 2007-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
J.Med.Chem., 50, 2007
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2PQZ
 | | HIV-1 Protease in complex with a pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-05-03 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2PWR
 | | HIV-1 protease in complex with a carbamoyl decorated pyrrolidine-based inhibitor | | Descriptor: | 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Boettcher, B, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-05-12 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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2Q5K
 | | Crystal structure of lopinavir bound to wild type HIV-1 protease | | Descriptor: | 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, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-06-01 | | Release date: | 2007-09-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2' Ligands in Pseudosymmetric Dipeptide Isosteres.
J.Med.Chem., 50, 2007
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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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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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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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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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3DCR
 | | X-ray structure of HIV-1 protease and hydrated form of ketomethylene isostere inhibitor | | Descriptor: | Chemical analogue HIV-1 protease, N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide | | Authors: | Torbeev, V.Y, Mandal, K, Terechko, V.A, Kent, S.B.H. | | Deposit date: | 2008-06-04 | | Release date: | 2008-08-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 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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3DOX
 | | X-ray structure of HIV-1 protease in situ product complex | | Descriptor: | A PEPTIDE SUBSTRATE-PIV, A PEPTIDE SUBSTRATE-SQNY, HIV-1 PROTEASE | | Authors: | Hosur, M.V, Ferrer, J.-L, Das, A, Prashar, V, Bihani, S. | | Deposit date: | 2008-07-07 | | Release date: | 2008-09-09 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of HIV-1 protease in situ product complex
Proteins, 74, 2009
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3DK1
 | | Wild Type HIV-1 Protease with potent Antiviral inhibitor GRL-0105A | | Descriptor: | (4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-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: | 2008-06-24 | | Release date: | 2009-05-12 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Potent HIV-1 protease inhibitors incorporating meso-bicyclic urethanes as P2-ligands: structure-based design, synthesis, biological evaluation and protein-ligand X-ray studies
Org.Biomol.Chem., 6, 2008
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3EKT
 | | Crystal Structure of the inhibitor Darunavir (DRV) in complex with a multi-drug resistant HIV-1 protease variant (L10F/G48V/I54V/V64I/V82A) (Refer: FLAP+ in citation.) | | 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: | Prabu-Jeyabalan, M, King, N.M, Bandaranayake, R.M. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EKX
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3EKQ
 | | Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper) | | 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, PHOSPHATE ION, Protease | | Authors: | Prabu-Jeyabalan, M, King, N.M, Schiffer, C.A, Nalivaika, E. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EM6
 | | Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with 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, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A. | | Deposit date: | 2008-09-23 | | Release date: | 2009-09-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant.
To be Published
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3EC0
 | | High Resolution HIV-2 Protease Structure in Complex with Antiviral Inhibitor GRL-06579A | | Descriptor: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, IMIDAZOLE, ... | | Authors: | Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2008-08-28 | | Release date: | 2008-09-16 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Structural evidence for effectiveness of darunavir and two related antiviral inhibitors against HIV-2 protease
J.Mol.Biol., 384, 2008
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3EL0
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