3MWS
 
 | | Crystal Structure of Group N HIV-1 Protease | | 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: | Sayer, J.M, Agniswamy, J, Weber, I.T, Louis, J.M. | | Deposit date: | 2010-05-06 | | Release date: | 2011-03-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Autocatalytic maturation, physical/chemical properties, and crystal structure of group N HIV-1 protease: relevance to drug resistance.
Protein Sci., 19, 2010
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3OK9
 | | Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A | | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2010-08-24 | | Release date: | 2010-09-22 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Probing Multidrug-Resistance and Protein-Ligand Interactions with Oxatricyclic Designed Ligands in HIV-1 Protease Inhibitors.
Chemmedchem, 5, 2010
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4J5J
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6U7O
 | | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-09-03 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Chemmedchem, 14, 2019
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6U7P
 | | HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-09-03 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies.
Chemmedchem, 14, 2019
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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
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6VCE
 | | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | | Deposit date: | 2019-12-20 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.
Acs Med.Chem.Lett., 11, 2020
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1JNP
 | | Crystal Structure of Murine Tcl1 at 2.5 Resolution | | Descriptor: | T-CELL LEUKEMIA/LYMPHOMA PROTEIN 1A | | Authors: | Petock, J.M, Torshin, I.Y, Wang, Y.F, DuBois, G.C, Croce, C.M, Harrison, R.W, Weber, I.T. | | Deposit date: | 2001-07-24 | | Release date: | 2001-11-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of murine Tcl1 at 2.5 A resolution and implications for the TCL oncogene family.
Acta Crystallogr.,Sect.D, 57, 2001
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6VOE
 | | HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | | Descriptor: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2020-01-30 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
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6VOD
 | | HIV-1 wild type protease with GRL-052-16A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand | | Descriptor: | (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-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: | 2020-01-30 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies.
J.Med.Chem., 63, 2020
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1K1U
 | | 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: | 2001-09-25 | | Release date: | 2002-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
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1K1T
 | | 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, SULFATE ION | | Authors: | Mahalingam, B, Boross, P, Wang, Y.-F, Louis, J.M, Fischer, C, Tozser, J, Harrison, R.W, Weber, I.T. | | Deposit date: | 2001-09-25 | | Release date: | 2002-07-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
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1K2C
 | | 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 (2.2 Å) | | Cite: | Combining mutations in HIV-1 protease to understand mechanisms of resistance.
Proteins, 48, 2002
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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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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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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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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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3EBZ
 | | High Resolution HIV-2 Protease Structure in Complex with Clinical Drug 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, 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 (1.2 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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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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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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6O54
 | | Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 (D25N) | | Descriptor: | CHLORIDE ION, HIV-1 protease | | Authors: | Wang, Y.-F, Brothers, R, Agniswamy, J, Weber, I.T. | | Deposit date: | 2019-03-01 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
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6O5X
 | | Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 with substrate analog CA-p2 | | Descriptor: | CHLORIDE ION, HIV-1 protease PR-S17, N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide, ... | | Authors: | Agniswamy, J, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2019-03-04 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
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6O5A
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6O48
 | | Wild-type HIV-1 protease in complex with a substrate analog CA-p2 | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Liu, F, Weber, I.T. | | Deposit date: | 2019-02-28 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues.
Acs Omega, 4, 2019
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