6PJ2
 
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-4 (AJ-65) | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-L-isoleucyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclo propyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacycl opentadecine-14a(5H)-carboxamide, 1,2-ETHANEDIOL, NS3 protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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3O9H
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd26 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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6PIU
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6PIY
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-2 (NR02-61) | | Descriptor: | 1,2-ETHANEDIOL, 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate, NS3/4A protease, ... | | Authors: | Zephyr, J, Schiffer, C.A. | | Deposit date: | 2019-06-27 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.862 Å) | | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
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3O9A
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd14 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, PHOSPHATE ION, Pol polyprotein | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O9E
 | | Crystal Structure of wild-type HIV-1 Protease in complex with af60 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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6PIX
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3O99
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd13 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O9I
 | | Crystal Structure of wild-type HIV-1 Protease in complex with af61 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O9D
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd19 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2010-08-04 | | Release date: | 2011-08-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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2PSU
 | | Crystal Structure of wild type HIV-1 protease in complex with CARB-AD37 | | Descriptor: | ACETATE ION, N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-05-07 | | Release date: | 2007-06-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis.
Chem.Biol.Drug Des., 69, 2007
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2PSV
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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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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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2Q55
 | | Crystal structure of KK44 bound to HIV-1 protease | | Descriptor: | (5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE, PHOSPHATE ION, Protease | | 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 (1.9 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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2QI7
 | | Crystal structure of protease inhibitor, MIT-2-AD86 in complex with wild type HIV-1 protease | | Descriptor: | ACETATE ION, N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI6
 | | Crystal structure of protease inhibitor, MIT-2-KB98 in complex with wild type HIV-1 protease | | Descriptor: | N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI4
 | | Crystal structure of protease inhibitor, MIT-2-AD93 in complex with wild type HIV-1 protease | | Descriptor: | ACETATE ION, N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE, PHOSPHATE ION, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI5
 | | Crystal structure of protease inhibitor, MIT-2-KC08 in complex with wild type HIV-1 protease | | Descriptor: | N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI3
 | | Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease | | Descriptor: | (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI1
 | | Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease | | Descriptor: | N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QHZ
 | | Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease | | Descriptor: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE, PHOSPHATE ION, Protease | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QHY
 | | Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease | | Descriptor: | ACETATE ION, N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2007-07-03 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
J.Am.Chem.Soc., 130, 2008
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2QI0
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3SA5
 | | Crystal structure of wild-type HIV-1 protease in complex with AF69 | | Descriptor: | ACETATE ION, N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(3-phenylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}-3-hydroxybenzamide, PHOSPHATE ION, ... | | Authors: | Schiffer, C.A, Nalam, M.N.L. | | Deposit date: | 2011-06-02 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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