3SA8
 
 | | Crystal structure of wild-type HIV-1 protease in complex with KB83 | | Descriptor: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide, ACETATE ION, 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 (1.5 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SA7
 | | Crystal structure of wild-type HIV-1 protease in complex with AF55 | | Descriptor: | N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide, PHOSPHATE ION, Protease | | 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 (1.5 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SU3
 | | Crystal structure of NS3/4A protease in complex with vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SUG
 | | Crystal structure of NS3/4A protease variant A156T in complex with MK-5172 | | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SV9
 | | Crystal structure of NS3/4A protease variant A156T in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, GLYCEROL, NS3 protease, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-12 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SA4
 | | Crystal structure of wild-type HIV-1 protease in complex with AF72 | | Descriptor: | ACETATE ION, N-{(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)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 (1.8 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SAC
 | | Crystal structure of wild-type HIV-1 protease in complex with AF80 | | Descriptor: | 3-hydroxy-N-{(2S,3R)-3-hydroxy-4-[(2-methylpropyl){[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino]-1-phenylbutan-2-yl}benzamide, PHOSPHATE ION, Protease | | 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 (1.5 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SA9
 | | Crystal structure of Wild-type HIV-1 protease in complex With AF68 | | Descriptor: | ACETATE ION, N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide, 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 (1.7 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SU5
 | | Crystal structure of NS3/4A protease variant D168A in complex with vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SUF
 | | Crystal structure of NS3/4A protease variant D168A in complex with MK-5172 | | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SV7
 | | Crystal structure of NS3/4A protease variant R155K in complex with Telaprevir | | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-12 | | Release date: | 2012-09-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SU2
 | | Crystal structure of NS3/4A protease variant A156T in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)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-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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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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3SA6
 | | Crystal structure of wild-type HIV-1 protease in complex with AF71 | | Descriptor: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide, PHOSPHATE ION, Protease | | 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 (1.75 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SUD
 | | Crystal structure of NS3/4A protease in complex with MK-5172 | | Descriptor: | (1aR,5S,8S,10R,22aR)-5-tert-butyl-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-14-methoxy-3,6-di oxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadec ino[11,12-b]quinoxaline-8-carboxamide, NS3 protease, NS4A protein, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3RC6
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3SA3
 | | Crystal structure of wild-type HIV-1 protease in complex with AG23 | | Descriptor: | ACETATE ION, N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide, 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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3SAB
 | | Crystal structure of wild-type HIV-1 protease in complex with AF78 | | Descriptor: | 3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](3-phenylpropyl)amino}-1-phenylbutan-2-yl]benzamide, PHOSPHATE ION, Protease | | 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 (1.5 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SAA
 | | Crystal structure of Wild-type HIV-1 protease in complex With AF77 | | Descriptor: | N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide, PHOSPHATE ION, Protease | | 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 (1.95 Å) | | Cite: | Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
To be Published
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3SU1
 | | Crystal structure of NS3/4A protease variant D168A in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)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-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.399 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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3SU6
 | | Crystal structure of NS3/4A protease variant A156T in complex with vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, GLYCEROL, NS3 protease, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
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9AX9
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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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1T3R
 | | HIV protease wild-type in complex with TMC114 inhibitor | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, PHOSPHATE ION, protease RETROPEPSIN | | Authors: | King, N.M, Prabu-Jeyabalan, M, Nalivaika, E.A, Wigernick, P.B, de Bethune, M.P, Schiffer, C.A. | | Deposit date: | 2004-04-27 | | Release date: | 2005-05-03 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery and selection of TMC114, a next generation HIV-1 protease inhibitor
J.Med.Chem., 48, 2005
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4LCE
 | | CtBP1 in complex with substrate MTOB | | Descriptor: | 4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID, C-terminal-binding protein 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Hilbert, B.J, Schiffer, C.A, Royer Jr, W.E. | | Deposit date: | 2013-06-21 | | Release date: | 2014-03-19 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design.
Febs Lett., 588, 2014
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