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7T70
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BU of 7t70 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-14
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7T9Y
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BU of 7t9y by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9
Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 8/9
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-20
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TA7
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BU of 7ta7 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11
Descriptor: 3C-like proteinase, GLYCEROL, Nonstructural protein 10/11
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-20
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TB2
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BU of 7tb2 by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13
Descriptor: 3C-like proteinase, Nonstructural protein 12/13
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-21
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7TBT
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BU of 7tbt by Molmil
Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14
Descriptor: 3C-like proteinase, Nonstructural protein 13/14
Authors:Shaqra, A.M, Schiffer, C.A.
Deposit date:2021-12-22
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
6OPV
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BU of 6opv by Molmil
HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, V82F, 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 NL4-3
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2019-04-25
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
6OPZ
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BU of 6opz by Molmil
HIV-1 Protease NL4-3 I13V, G16E, V32I, L33F, K45I, M46I, I54L, A71V, L76V, V82F, 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 NL4-3
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Leidner, F, Nachum, G.S, Nalivaika, E.A, Bolon, D.N.A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2019-04-25
Release date:2019-09-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance.
Acs Chem.Biol., 14, 2019
3IR2
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BU of 3ir2 by Molmil
Crystal structure of the APOBEC3G catalytic domain
Descriptor: CHLORIDE ION, DNA dC->dU-editing enzyme APOBEC-3G, MAGNESIUM ION, ...
Authors:Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2009-08-21
Release date:2010-01-12
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal Structure of the APOBEC3G Catalytic Domain Reveals Potential Oligomerization Interfaces.
Structure, 18, 2010
3GI5
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BU of 3gi5 by Molmil
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
3GI6
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BU of 3gi6 by Molmil
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
3GI4
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BU of 3gi4 by Molmil
Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease
Descriptor: 5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide, ACETATE ION, PHOSPHATE ION, ...
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 (1.85 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
4X25
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BU of 4x25 by Molmil
Structural basis for mutation-induced destabilization of Profilin 1 in ALS
Descriptor: Profilin-1
Authors:Silvas, T.V, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2014-11-25
Release date:2015-06-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structural basis for mutation-induced destabilization of profilin 1 in ALS.
Proc. Natl. Acad. Sci. U.S.A., 112, 2015
4XXO
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BU of 4xxo by Molmil
Crystal Structure of Human APOBEC3A
Descriptor: CHLORIDE ION, DNA dC->dU-editing enzyme APOBEC-3A, ZINC ION
Authors:Bohn, M.F, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2015-01-30
Release date:2015-04-29
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (2.843 Å)
Cite:The ssDNA Mutator APOBEC3A Is Regulated by Cooperative Dimerization.
Structure, 23, 2015
4X1L
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BU of 4x1l by Molmil
Structural basis for mutation-induced destabilization of Profilin 1 in ALS
Descriptor: PHOSPHATE ION, Profilin-1
Authors:Silvas, T.V, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2014-11-24
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Structural basis for mutation-induced destabilization of profilin 1 in ALS.
Proc.Natl.Acad.Sci.USA, 112, 2015
4X1M
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BU of 4x1m by Molmil
Structural basis for mutation-induced destabilization of Profilin 1 in ALS
Descriptor: Profilin-1
Authors:Silvas, T.V, Shandilya, S.M.D, Schiffer, C.A.
Deposit date:2014-11-24
Release date:2015-06-10
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Structural basis for mutation-induced destabilization of profilin 1 in ALS.
Proc. Natl. Acad. Sci. U.S.A., 112, 2015
4WH8
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BU of 4wh8 by Molmil
Crystal Structure of HCV NS3/4A protease in complex with an Asunaprevir P1-P3 macrocyclic analog.
Descriptor: Genome polyprotein, SULFATE ION, ZINC ION, ...
Authors:Soumana, D.I, Ali, A, Schiffer, C.A.
Deposit date:2014-09-20
Release date:2014-10-15
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.703 Å)
Cite:Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Acs Chem.Biol., 9, 2014
4Q1Y
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BU of 4q1y by Molmil
Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
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:Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
Deposit date:2014-04-04
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
4Q1X
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BU of 4q1x by Molmil
Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ASPARTYL PROTEASE, GLYCEROL, ...
Authors:Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
Deposit date:2014-04-04
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
4QJ8
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BU of 4qj8 by Molmil
Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (P453L)
Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ...
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ2
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BU of 4qj2 by Molmil
Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with WT p1-p6 substrate
Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ...
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QJA
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BU of 4qja by Molmil
Crystal structure of inactive HIV-1 protease in complex with p1-p6 substrate variant (P453L)
Descriptor: Protease, SULFATE ION, p1-p6 peptide
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ7
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BU of 4qj7 by Molmil
Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (R452S)
Descriptor: PHOSPHATE ION, Protease, SULFATE ION, ...
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4QJ9
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BU of 4qj9 by Molmil
Crystal structure of inactive HIV-1 protease in complex with p1-p6 substrate variant (R452S)
Descriptor: GLYCEROL, PHOSPHATE ION, Protease, ...
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4Q1W
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BU of 4q1w by Molmil
Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance
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, ASPARTYL PROTEASE, ...
Authors:Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A.
Deposit date:2014-04-04
Release date:2015-02-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Drug resistance conferred by mutations outside the active site through alterations in the dynamic and structural ensemble of HIV-1 protease.
J.Am.Chem.Soc., 136, 2014
4QJ6
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BU of 4qj6 by Molmil
Crystal structure of inactive HIV-1 protease variant (I50V/A71V) in complex with p1-p6 substrate variant (L449F)
Descriptor: Protease, SULFATE ION, p1-p6 peptide
Authors:Lin, K.H, Schiffer, C.A.
Deposit date:2014-06-03
Release date:2014-10-29
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014

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