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7MMG
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BU of 7mmg by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58
Descriptor: 1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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, ARGININE, NS3/4A protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM4
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BU of 7mm4 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR01-115
Descriptor: (1-methylcyclopropyl)methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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, 1,2-ETHANEDIOL, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM8
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BU of 7mm8 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR02-08
Descriptor: (1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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, 1,2-ETHANEDIOL, NS3/4a protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM7
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BU of 7mm7 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR02-23
Descriptor: (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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, 1,2-ETHANEDIOL, NS3/4a protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.862 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM6
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BU of 7mm6 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR02-49
Descriptor: 1,2-ETHANEDIOL, NS3/4a protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMF
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BU of 7mmf by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-60
Descriptor: (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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, 1,2-ETHANEDIOL, NS3/4A protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.891 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM5
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BU of 7mm5 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR02-60
Descriptor: (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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, 1,2-ETHANEDIOL, NS3/4a protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MML
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BU of 7mml by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR01-145
Descriptor: (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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 protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM3
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BU of 7mm3 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR01-127
Descriptor: 1,2-ETHANEDIOL, NS3 protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMK
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BU of 7mmk by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR01-149
Descriptor: 1,2-ETHANEDIOL, 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-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 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMD
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BU of 7mmd by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with JZ01-19
Descriptor: 1,2-ETHANEDIOL, NS3/4A protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-08-31
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
6UE3
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BU of 6ue3 by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with PC (JZ01-15)
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2019-09-20
Release date:2020-03-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
3O9G
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BU of 3o9g by Molmil
Crystal Structure of wild-type HIV-1 Protease in complex with af53
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, 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 (1.65 Å)
Cite:Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
3O9H
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BU of 3o9h by Molmil
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
3O9A
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BU of 3o9a by Molmil
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
3O9E
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BU of 3o9e by Molmil
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
3O99
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BU of 3o99 by Molmil
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
3O9D
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BU of 3o9d by Molmil
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
3O9I
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BU of 3o9i by Molmil
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
1PAU
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BU of 1pau by Molmil
Crystal structure of the complex of apopain with the tetrapeptide aldehyde inhibitor AC-DEVD-CHO
Descriptor: ACE-ASP-GLU-VAL-ASJ, APOPAIN
Authors:Rotonda, J, Becker, J.W.
Deposit date:1996-06-06
Release date:1997-07-07
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The three-dimensional structure of apopain/CPP32, a key mediator of apoptosis.
Nat.Struct.Biol., 3, 1996
3SA5
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BU of 3sa5 by Molmil
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
3SA6
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BU of 3sa6 by Molmil
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
3SA9
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BU of 3sa9 by Molmil
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
3SA4
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BU of 3sa4 by Molmil
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
3SAC
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BU of 3sac by Molmil
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

219869

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