4Q1X
 
 | | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | | 分子名称: | (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, ... | | 著者 | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | | 登録日 | 2014-04-04 | | 公開日 | 2015-02-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | 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
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1MT7
 | | Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy | | 分子名称: | ACETATE ION, PROTEASE RETROPEPSIN, Substrate analogue | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | 登録日 | 2002-09-20 | | 公開日 | 2003-01-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003
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1MT9
 | | Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy | | 分子名称: | PHOSPHATE ION, PROTEASE RETROPEPSIN, p1-p6 Gag substrate decapeptide | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | 登録日 | 2002-09-20 | | 公開日 | 2003-01-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003
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1MT8
 | | Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy | | 分子名称: | ACETATE ION, Capsid-p2 substrate peptide of HIV-1 Gag polyprotein, PROTEASE RETROPEPSIN | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | 登録日 | 2002-09-20 | | 公開日 | 2003-01-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003
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1N49
 | | Viability of a Drug-Resistant HIV-1 Protease Variant: Structural Insights for Better Anti-Viral Therapy | | 分子名称: | Protease, RITONAVIR | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | 登録日 | 2002-10-30 | | 公開日 | 2003-01-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Viability of a Drug-Resistant Human Immunodeficiency Virus Type 1 Protease Variant:
Structural Insights for Better Antiviral Therapy
J.VIROL., 77, 2003
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2FNS
 | | Crystal structure of wild-type inactive (D25N) HIV-1 protease complexed with wild-type HIV-1 NC-p1 substrate. | | 分子名称: | ACETATE ION, NC-P1 SUBSTRATE PEPTIDE, PHOSPHATE ION, ... | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, Schiffer, C.A. | | 登録日 | 2006-01-11 | | 公開日 | 2006-09-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Mechanism of substrate recognition by drug-resistant human immunodeficiency virus type 1 protease variants revealed by a novel structural intermediate.
J.Virol., 80, 2006
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2FNT
 | | Crystal structure of a drug-resistant (V82A) inactive (D25N) HIV-1 protease complexed with AP2V variant of HIV-1 NC-p1 substrate. | | 分子名称: | ACETATE ION, NC-p1 substrate PEPTIDE, PHOSPHATE ION, ... | | 著者 | Prabu-Jeyabaln, M, Nalivaika, E.A, Schiffer, C.A. | | 登録日 | 2006-01-11 | | 公開日 | 2006-09-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | | 主引用文献 | Mechanism of substrate recognition by drug-resistant human immunodeficiency virus type 1 protease variants revealed by a novel structural intermediate.
J.Virol., 80, 2006
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1MTB
 | | Viability of a drug-resistant HIV-1 protease mutant: structural insights for better antiviral therapy | | 分子名称: | (2S)-2-amino-3-phenylpropane-1,1-diol, 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, ASPARAGINE, ... | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | 登録日 | 2002-09-20 | | 公開日 | 2003-01-07 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Viability of drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy
J.Virol., 77, 2003
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4Q1W
 | | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | | 分子名称: | (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, ... | | 著者 | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | | 登録日 | 2014-04-04 | | 公開日 | 2015-02-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | 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
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4Q1Y
 | | Mutations Outside the Active Site of HIV-1 Protease Alter Enzyme Structure and Dynamic Ensemble of the Active Site to Confer Drug Resistance | | 分子名称: | (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, ... | | 著者 | Ragland, D.A, Nalam, M.N.L, Cao, H, Nalivaika, E.A, Cai, Y, Kurt-Yilmaz, N, Schiffer, C.A. | | 登録日 | 2014-04-04 | | 公開日 | 2015-02-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 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
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2F3K
 | | Substrate envelope and drug resistance: crystal structure of r01 in complex with wild-type hiv-1 protease | | 分子名称: | (3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE, PHOSPHATE ION, Protease | | 著者 | Prabu-Jeyabalan, M, King, N.M, Nalivaika, E.A, Heilek-Snyder, G, Cammack, N, Schiffer, C.A. | | 登録日 | 2005-11-21 | | 公開日 | 2006-11-21 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.599 Å) | | 主引用文献 | Substrate envelope and drug resistance: crystal structure of RO1 in complex with wild-type human immunodeficiency virus type 1 protease.
Antimicrob.Agents Chemother., 50, 2006
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1TSU
 | | CRYSTAL STRUCTURE OF DECAMER NCP1 SUBSTRATE PEPTIDE IN COMPLEX WITH WILD-TYPE D25N HIV-1 PROTEASE VARIANT | | 分子名称: | NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | 登録日 | 2004-06-21 | | 公開日 | 2005-03-29 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
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1TSQ
 | | CRYSTAL STRUCTURE OF AP2V SUBSTRATE VARIANT OF NC-P1 DECAMER PEPTIDE IN COMPLEX WITH V82A/D25N HIV-1 PROTEASE MUTANT | | 分子名称: | ACETATE ION, AP2V NC-P1 SUBSTRATE PEPTIDE, Pol polyprotein | | 著者 | Prabu-Jeyabalan, M, Nalivaika, E.A, King, N.M, Schiffer, C.A. | | 登録日 | 2004-06-21 | | 公開日 | 2005-03-29 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural basis for coevolution of a human immunodeficiency virus type 1 nucleocapsid-p1 cleavage site with a V82A drug-resistant mutation in viral protease
J.Virol., 78, 2004
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6W6Q
 | | WT HTLV-1 Protease in Complex with Darunavir (DRV) | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HTLV-1 Protease | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2020-03-17 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | To Be Determined
To Be Published
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6W6T
 | | WT HIV-1 Protease in Complex with Phosphonated UMass6 (PU6) | | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2020-03-17 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | To Be Determined
To Be Published
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6W6R
 | | WT HTLV-1 Protease in Complex with UMass6 (UM6) | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, HTLV-1 Protease | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2020-03-17 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | To Be Determined
To Be Published
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6W6S
 | | WT HTLV-1 Protease in Complex with Phosphonated UMass6 (PU6) | | 分子名称: | HTLV-1 Protease, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | 著者 | Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A. | | 登録日 | 2020-03-17 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | To Be Determined
To Be Published
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3OY4
 | | Crystal Structure of HIV-1 L76V Protease in Complex with the Protease Inhibitor Darunavir. | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, HIV-1 PROTEASE, ... | | 著者 | Schiffer, C.A, Nalivaika, E.A, Bandaranayake, R.M. | | 登録日 | 2010-09-22 | | 公開日 | 2011-02-09 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Crystal Structure of HIV-1 L76V Protease in Complex with the Protease Inhibitor Darunavir.
To be Published
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3EM6
 | | Crystal structure of I50L/A71V mutant of hiv-1 protease in complex with inhibitor darunavir | | 分子名称: | (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, ... | | 著者 | Royer, C.J, King, N.M, Prabu-Jeyabalan, M, Ng, C, Nalivaika, E.A, Schiffer, C.A. | | 登録日 | 2008-09-23 | | 公開日 | 2009-09-01 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Kinetic and structural studies on atazanavir specific I50L drug-resistant HIV-1 protease mutant.
To be Published
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7L0D
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML188 | | 分子名称: | 3C-like proteinase, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | 著者 | Lockbaum, G.J, Lee, J.M, Reyes, A.C, Nalivaika, E.A, Ali, A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | 登録日 | 2020-12-11 | | 公開日 | 2021-02-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188.
Viruses, 13, 2021
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7L8H
 | | EV68 3C protease (3Cpro) in Complex with Rupintrivir | | 分子名称: | 3C Protease, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | 著者 | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | 登録日 | 2020-12-31 | | 公開日 | 2021-09-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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7L8I
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21) | | 分子名称: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | 著者 | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | 登録日 | 2020-12-31 | | 公開日 | 2021-09-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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7L8J
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212) | | 分子名称: | 3C-like proteinase, 4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER | | 著者 | Lockbaum, G.J, Henes, M, Lee, J.M, Timm, J, Nalivaika, E.A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | 登録日 | 2020-12-31 | | 公開日 | 2021-09-22 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Biochemistry, 60, 2021
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7LE8
 | | HIV-1 Protease WT (NL4-3) in Complex with PD4 (LR4-23) | | 分子名称: | Protease, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl](2-methylpropyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | 著者 | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | 登録日 | 2021-01-14 | | 公開日 | 2022-01-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.644 Å) | | 主引用文献 | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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7LED
 | | HIV-1 Protease WT (NL4-3) in Complex with PU4 (LR2-78) | | 分子名称: | Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(2H-1,3-benzodioxol-5-yl)sulfonyl][(2S)-2-methylbutyl]amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate | | 著者 | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | 登録日 | 2021-01-14 | | 公開日 | 2022-01-26 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.996 Å) | | 主引用文献 | HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
To Be Published
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