3ECG
 
 | | High Resolution HIV-2 Protease Structure in Complex with 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, CHLORIDE ION, IMIDAZOLE, ... | | Authors: | Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2008-08-29 | | 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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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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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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3GJS
 | | Caspase-3 Binds Diverse P4 Residues in Peptides | | Descriptor: | Ac-YVAD-Cho inhibitor, Caspase-3 subunit p12, Caspase-3 subunit p17 | | Authors: | Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T. | | Deposit date: | 2009-03-09 | | Release date: | 2009-03-24 | | Last modified: | 2011-08-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
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3SM8
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3OXC
 | | Wild Type HIV-1 Protease with Antiviral Drug 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, FORMIC ACID, Protease, ... | | Authors: | Kovalevsky, A.Y, Wang, Y.-F, Tie, Y, Weber, I.T. | | Deposit date: | 2010-09-21 | | Release date: | 2010-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir
Proteins, 67, 2007
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3H5B
 | | Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Tie, Y, Wang, Y.F, Weber, I.T. | | Deposit date: | 2009-04-21 | | Release date: | 2009-06-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Design of HIV-1 protease inhibitors with pyrrolidinones and oxazolidinones as novel P1'-ligands to enhance backbone-binding interactions with protease: synthesis, biological evaluation, and protein-ligand X-ray studies.
J.Med.Chem., 52, 2009
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3ST5
 | | Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A | | Descriptor: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2011-07-08 | | Release date: | 2011-08-17 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Crystal Structure.
J.Med.Chem., 54, 2011
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3I6O
 | | Crystal structure of wild type HIV-1 protease with macrocyclic inhibitor GRL-0216A | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate, GLYCEROL, IODIDE ION, ... | | Authors: | Chumanevich, A.A, Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2009-07-07 | | Release date: | 2009-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance.
J.Med.Chem., 52, 2009
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3VF7
 | | Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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3VFA
 | | Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, SODIUM ION, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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3VFB
 | | Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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3UF3
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 | | Descriptor: | GLYCEROL, HIV-1 protease, YTTRIUM ION | | Authors: | Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T. | | Deposit date: | 2011-10-31 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
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3UCB
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 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, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T. | | Deposit date: | 2011-10-26 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
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3UFN
 | | Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with 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, HIV-1 protease | | Authors: | Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T. | | Deposit date: | 2011-11-01 | | Release date: | 2012-03-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
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3VF5
 | | Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031 | | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | | Deposit date: | 2012-01-09 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring.
J.Med.Chem., 55, 2012
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3GJR
 | | Caspase-3 Binds Diverse P4 Residues in Peptides | | Descriptor: | Caspase-3 subunit p12, Caspase-3 subunit p17, GLYCEROL, ... | | Authors: | Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T. | | Deposit date: | 2009-03-09 | | Release date: | 2009-03-24 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
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3GJT
 | | Caspase-3 Binds Diverse P4 Residues in Peptides | | Descriptor: | Caspase-3 subunit p12, Caspase-3 subunit p17, peptide inhibitor | | Authors: | Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T. | | Deposit date: | 2009-03-09 | | Release date: | 2009-03-24 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
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3GJQ
 | | Caspase-3 Binds Diverse P4 Residues in Peptides | | Descriptor: | Caspase-3 subunit p12, Caspase-3 subunit p17, peptide inhibitor | | Authors: | Fang, B, Fu, G, Agniswamy, J, Harrison, R.W, Weber, I.T. | | Deposit date: | 2009-03-09 | | Release date: | 2009-03-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Caspase-3 binds diverse P4 residues in peptides as revealed by crystallography and structural modeling.
Apoptosis, 14, 2009
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3JVY
 | | HIV-1 Protease Mutant G86A 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 (1.6 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
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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
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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
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2F81
 | | HIV-1 Protease mutant L90M complexed with inhibitor TMC114 | | 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: | Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2005-12-01 | | Release date: | 2006-03-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Effectiveness of Nonpeptide Clinical Inhibitor TMC-114 on HIV-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M.
J.Med.Chem., 49, 2006
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2H65
 | | Crystal strusture of caspase-3 with inhibitor Ac-VDVAD-Cho | | Descriptor: | Ac-VDVAD-Cho, caspase-3, p12 subunit, ... | | Authors: | Fang, B, Boross, P.I, Tozser, J, Weber, I.T. | | Deposit date: | 2006-05-30 | | Release date: | 2006-09-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and kinetic analysis of caspase-3 reveals role for s5 binding site in substrate recognition
J.Mol.Biol., 360, 2006
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2HB3
 | | Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579 | | 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, GLYCEROL, ... | | Authors: | Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2006-06-13 | | Release date: | 2006-08-29 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance.
J.Med.Chem., 49, 2006
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