3NNE
 
 | | Crystal structure of choline oxidase S101A mutant | | Descriptor: | ACETATE ION, Choline oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Wang, Y.-F, Finnegan, S, Yuan, H, Orville, A.M, Weber, I.T, Gadda, G. | | Deposit date: | 2010-06-23 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Structural and kinetic studies on the Ser101Ala variant of choline oxidase: Catalysis by compromise.
Arch.Biochem.Biophys., 501, 2010
|
|
3NU4
 | | Crystal Structure of HIV-1 Protease Mutant V32I with Antiviral Drug Amprenavir | | Descriptor: | CHLORIDE ION, SODIUM ION, protease, ... | | Authors: | Wang, Y.-F, Kovalevsky, A.Y, Weber, I.T. | | Deposit date: | 2010-07-06 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters.
Febs J., 277, 2010
|
|
5WLO
 | | a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2017-07-27 | | Release date: | 2017-10-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
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
|
|
5ULT
 | | HIV-1 wild Type protease with GRL-100-13A (a Crown-like Oxotricyclic Core as the P2-Ligand with the sulfonamide isostere as the P2' group) | | Descriptor: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-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: | 2017-01-25 | | Release date: | 2017-05-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants.
J. Med. Chem., 60, 2017
|
|
3QAA
 | | HIV-1 wild type protease with a substituted bis-Tetrahydrofuran inhibitor, GRL-044-10A | | Descriptor: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2011-01-10 | | Release date: | 2011-12-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design of substituted bis-Tetrahydrofuran (bis-THF)-derived Potent HIV-1 Protease Inhibitors, Protein-ligand X-ray Structure, and Convenient Syntheses of bis-THF and Substituted bis-THF Ligands.
ACS Med Chem Lett, 2, 2011
|
|
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
|
|
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
|
|
8DCI
 | |
8DCH
 | | Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | | 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: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
|
|
3S45
 | | wild-type HIV-2 protease with antiviral drug amprenavir | | Descriptor: | CHLORIDE ION, IMIDAZOLE, Protease, ... | | Authors: | Tie, Y.-F, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2011-05-18 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Protein Sci., 21, 2012
|
|
3S56
 | | HIV-1 protease triple mutants V32I, I47V, V82I 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, ACETATE ION, Protease | | Authors: | Tie, Y.-F, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2011-05-20 | | Release date: | 2012-03-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Protein Sci., 21, 2012
|
|
3S53
 | | HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P212121 | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, IODIDE ION, PHOSPHATE ION, ... | | Authors: | Tie, Y.-F, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2011-05-20 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Protein Sci., 21, 2012
|
|
3S54
 | | HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug darunavir in space group P21212 | | 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, CHLORIDE ION, ... | | Authors: | Tie, Y.-F, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2011-05-20 | | Release date: | 2012-03-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors.
Protein Sci., 21, 2012
|
|
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
|
|
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
|
|
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
|
|
7N6T
 | |
7N6X
 | |
7N6V
 | |
5DGW
 | | Crystal Structure of HIV-1 Protease Inhibitor GRL-105-11A Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand | | Descriptor: | (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Pol protein, ... | | Authors: | Agniswamy, J, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2015-08-28 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
|
|
5DGU
 | | Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A | | Descriptor: | (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Agniswamy, J, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2015-08-28 | | Release date: | 2015-10-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
|
|
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
|
|
4HEG
 | | Crystal Structure of HIV-1 protease mutants R8Q complexed with inhibitor GRL-0519 | | 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, HIV-1 protease | | Authors: | Zhang, H, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2012-10-03 | | Release date: | 2013-08-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
|
|
4HDB
 | | Crystal Structure of HIV-1 protease mutants D30N complexed with inhibitor GRL-0519 | | 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, HIV-1 Protease, ... | | Authors: | Zhang, H, Wang, Y.-F, Shen, C.H, Agniswamy, J, Weber, I.T. | | Deposit date: | 2012-10-02 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
|
|
