6C2N
 
 | | Crystal structure of HCV NS3/4A double mutant variant Y56H/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, NS4A COFACTOR-NS3 PROTEIN CHIMERA, SULFATE ION, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To Be Published
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6DH5
 | | Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass6 | | 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, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.008 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6DGZ
 | | Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass6 | | 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, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6DH1
 | | Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with UMass1 | | 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, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.971 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6DIU
 | | Crystal structure of HCV NS3/4A protease in complex with P4-3(AJ-74) | | Descriptor: | 1-methylcyclopentyl [(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, GLYCEROL, NS3 protease, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.868 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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6DIR
 | | Crystal structure of HCV NS3/4A protease in complex with P4-P5-2 (AJ-67) | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)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]diaz acyclopentadecine-14a(5H)-carboxamide, NS3 protease, SULFATE ION, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.751 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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6DIV
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-P5-2 (AJ-67) | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)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]diaz acyclopentadecine-14a(5H)-carboxamide, GLYCEROL, NS3 protease, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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6DH0
 | | Crystal structure of HIV-1 Protease NL4-3 I84V Mutant 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: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.899 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6DH8
 | | Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with UMass6 | | 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, Protease, SULFATE ION | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2018-05-18 | | Release date: | 2018-12-26 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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6DIS
 | | Crystal structure of HCV NS3/4A protease in complex with P4-1 (AJ-71) | | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(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, GLYCEROL, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.921 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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6DIQ
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6DIW
 | | Crystal structure of HCV NS3/4A D168A protease in complex with P4-1 (AJ-71) | | Descriptor: | 1,1,1-trifluoro-2-methylpropan-2-yl [(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, GLYCEROL, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-07-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
To Be Published
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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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3EKQ
 | | Crystal structure of inhibitor saquinavir (SQV) in complex with multi-drug resistant HIV-1 protease (L63P/V82T/I84V) (referred to as ACT in paper) | | 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, PHOSPHATE ION, Protease | | Authors: | Prabu-Jeyabalan, M, King, N.M, Schiffer, C.A, Nalivaika, E. | | Deposit date: | 2008-09-19 | | Release date: | 2009-09-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease.
Acs Chem.Biol., 7, 2012
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3EM6
 | | Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with inhibitor darunavir | | 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, PHOSPHATE ION, ... | | Authors: | Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A. | | Deposit date: | 2008-09-23 | | Release date: | 2009-09-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant.
To be Published
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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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3GI6
 | | Crystal structure of protease inhibitor, AD78 in complex with wild type HIV-1 protease | | Descriptor: | (5S)-N-[(1S,2R)-2-Hydroxy-3-[[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-[3-(trif luoromethyl)phenyl]-5-oxazolidinecarboxamide, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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3GI5
 | | Crystal structure of protease inhibitor, KB62 in complex with wild type HIV-1 protease | | Descriptor: | (5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide, PHOSPHATE ION, Protease | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2009-03-05 | | Release date: | 2010-03-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance.
J.Virol., 84, 2010
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3MXD
 | | Crystal structure of HIV-1 protease inhibitor KC53 in complex with wild-type protease | | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-3-(2-hydroxyphenyl)-2 -oxo-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones.
J.Med.Chem., 53, 2010
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3MXE
 | | Crystal structure of HIV-1 protease inhibitor, KC32 complexed with wild-type protease | | Descriptor: | (5S)-N-{(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide, ACETATE ION, HIV-1 protease, ... | | Authors: | Nalam, M.N.L, Schiffer, C.A. | | Deposit date: | 2010-05-07 | | Release date: | 2010-11-10 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-Based Design, Synthesis, and Structure-Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones.
J.Med.Chem., 53, 2010
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3OXW
 | | Crystal Structure of HIV-1 I50V, A71V Protease in Complex with the Protease Inhibitor Darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Mittal, S, Bandaranayake, R.M, Schiffer, C.A. | | Deposit date: | 2010-09-22 | | Release date: | 2011-09-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50.
J.Virol., 87, 2013
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3RC4
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6OXQ
 | | HIV-1 Protease NL4-3 WT in Complex with UMass8 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXV
 | | HIV-1 Protease NL4-3 WT in Complex with LR-85 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6P6M
 | | HCV NS3/4A protease domain of genotype 1a C159 in complex with glecaprevir | | Descriptor: | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17, 3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide, CHLORIDE ION, ... | | Authors: | Timm, J, Schiffer, C.A. | | Deposit date: | 2019-06-04 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.201 Å) | | Cite: | HCV NS3/4A protease domain of genotype 1a in complex with glecaprevir
To Be Published
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