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7MB3
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BU of 7mb3 by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145
Descriptor: 3C-like proteinase, N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145
To Be Published
7MA9
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HIV-1 Protease (I84V) in Complex with UMass9
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, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass9
To Be Published
7MAZ
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BU of 7maz by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Descriptor: 3C-like proteinase, 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
To Be Published
7MA5
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HIV-1 Protease (I84V) in Complex with UMass4
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzodioxol-5-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.977 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass4
To Be Published
7MAA
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HIV-1 Protease (I84V) in Complex with UMass10
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, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.933 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass10
To Be Published
7MAS
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BU of 7mas by Molmil
Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
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:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
To Be Published
7MAP
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BU of 7map by Molmil
Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV
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:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.951 Å)
Cite:Drug Resistant HIV-1 Protease (L10I, V32I, L33F, K45I, M46I, I50V, A71V, V82I, I84V) in Complex with DRV
To Be Published
7MAQ
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BU of 7maq by Molmil
Drug Resistant HIV-1 Protease (L10F, V32I, L33F, K45I, A71V, V82I, I84V) in Complex with DRV
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Drug Resistant HIV-1 Protease (L10F, V32I, L33F, K45I, A71V, V82I, I84V) in Complex with DRV
To Be Published
7MAR
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BU of 7mar by Molmil
Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
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:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Drug Resistant HIV-1 Protease (L10F, M46I, I47V, I50V, F53L, L63P, I72V, G73S, V82I, I85V) in Complex with DRV
To Be Published
7MA6
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HIV-1 Protease (I84V) in Complex with UMass5
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, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass5
To Be Published
7MA4
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BU of 7ma4 by Molmil
HIV-1 Protease (I84V) in Complex with UMass3
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.989 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass3
To Be Published
7MA7
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BU of 7ma7 by Molmil
HIV-1 Protease (I84V) in Complex with UMass7
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.919 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass7
To Be Published
7MA3
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BU of 7ma3 by Molmil
HIV-1 Protease (I84V) in Complex with UMass2
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, Protease, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.969 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass2
To Be Published
7MA8
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BU of 7ma8 by Molmil
HIV-1 Protease (I84V) 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, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.901 Å)
Cite:HIV-1 Protease (I84V) in Complex with UMass8
To Be Published
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
7MMH
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BU of 7mmh by Molmil
Crystal structure of HCV NS3/4A D168A 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 (1.75 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM2
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BU of 7mm2 by Molmil
Crystal structure of HCV NS3/4A protease in complex with 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: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
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
7MMJ
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BU of 7mmj by Molmil
Crystal structure of HCV NS3/4A D168A 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 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 (1.992 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
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
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
7MMI
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BU of 7mmi by Molmil
Crystal structure of HCV NS3/4A D168A 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, NS3/4A protease, ZINC 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 (1.8 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
7MM4
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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

218853

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