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PDB: 395 件
7MM8
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Crystal structure of HCV NS3/4A protease in complex with NR02-08
分子名称: (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, ...
著者Zephyr, J, Schiffer, C.A.
登録日2021-04-29
公開日2022-03-09
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
6C2O
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Crystal structure of HCV NS3/4A protease variant Y56H in complex with danoprevir
分子名称: (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, GLYCEROL, NS3 protease, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-01-08
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.179 Å)
主引用文献Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To be Published
6W6R
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BU of 6w6r by Molmil
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
6W6S
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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
6C2N
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BU of 6c2n by Molmil
Crystal structure of HCV NS3/4A double mutant variant Y56H/D168A in complex with danoprevir
分子名称: (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, ...
著者Matthew, A.N, Schiffer, C.A.
登録日2018-01-08
公開日2019-01-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.802 Å)
主引用文献Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To Be Published
6UE3
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Crystal structure of HCV NS3/4A D168A protease in complex with PC (JZ01-15)
分子名称: 1,2-ETHANEDIOL, GLYCEROL, NS3 protease, ...
著者Zephyr, J, Schiffer, C.A.
登録日2019-09-20
公開日2020-03-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
Mbio, 11, 2020
2FGV
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BU of 2fgv by Molmil
X-ray crystal structure of HIV-1 Protease T80N variant in complex with the inhibitor saquinavir used to explore the role of invariant Thr80 in HIV-1 protease structure, function, and viral infectivity.
分子名称: (2S)-2-amino-3-phenylpropane-1,1-diol, 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, ASPARAGINE, ...
著者Foulkes, J.E, Prabu-Jeyabalan, M, Cooper, D, Schiffer, C.A.
登録日2005-12-22
公開日2006-11-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Role of invariant Thr80 in human immunodeficiency virus type 1 protease structure, function, and viral infectivity.
J.Virol., 80, 2006
2FGU
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X-ray crystal structure of HIV-1 Protease T80S variant in complex with the inhibitor saquinavir used to explore the role of invariant Thr80 in HIV-1 protease structure, function, and viral infectivity.
分子名称: (2S)-2-amino-3-phenylpropane-1,1-diol, 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, ASPARAGINE, ...
著者Foulkes, J.E, Prabu-Jeyabalan, M, Cooper, D, Schiffer, C.A.
登録日2005-12-22
公開日2006-11-07
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Role of invariant Thr80 in human immunodeficiency virus type 1 protease structure, function, and viral infectivity.
J.Virol., 80, 2006
2F3K
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BU of 2f3k by Molmil
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
6VDN
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BU of 6vdn by Molmil
HCV NS3/4A protease A156T mutant
分子名称: GLYCEROL, Non-structural protein 4A, Serine protease NS3, ...
著者Timm, J, Schiffer, C.A.
登録日2019-12-27
公開日2020-12-30
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献apo HCV protease A156T
To Be Published
6VDL
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HCV NS3/4A protease A156T mutant in complex with glecaprevir
分子名称: (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, GLYCEROL, ...
著者Timm, J, Schiffer, C.A.
登録日2019-12-27
公開日2020-12-30
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献RAS at position 156 of HCV NS3/4A protease abolish inhibition by current HCV drugs
To Be Published
6VDM
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BU of 6vdm by Molmil
HCV NS3/4A protease A156T, D168E double mutant in complex with glecaprevir
分子名称: (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, GLYCEROL, ...
著者Timm, J, Schiffer, C.A.
登録日2019-12-27
公開日2020-12-30
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献RAS at position 156 of HCV NS3/4A protease abolish inhibition by current HCV drugs
To Be Published
6VDO
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BU of 6vdo by Molmil
HCV NS3/4A protease A156T, D168E double mutant
分子名称: BETA-MERCAPTOETHANOL, NS3 protease, SULFATE ION, ...
著者Timm, J, Schiffer, C.A.
登録日2019-12-27
公開日2020-12-30
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献apo structure of HCV NS3/4A protease A156T;D168E double mutant
To Be Published
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
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
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)
分子名称: GLYCEROL, PHOSPHATE ION, Protease, ...
著者Lin, K.H, Schiffer, C.A.
登録日2014-06-03
公開日2014-10-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
4IOU
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BU of 4iou by Molmil
Crystal structure of the HIV-1 Vif binding, catalytically active domain of APOBEC3F
分子名称: DNA dC->dU-editing enzyme APOBEC-3F, ZINC ION
著者Bohn, M, Shandilya, S.M.D, Schiffer, C.A.
登録日2013-01-08
公開日2013-05-29
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.751 Å)
主引用文献Crystal Structure of the DNA Cytosine Deaminase APOBEC3F: The Catalytically Active and HIV-1 Vif-Binding Domain.
Structure, 21, 2013
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)
分子名称: Protease, SULFATE ION, p1-p6 peptide
著者Lin, K.H, Schiffer, C.A.
登録日2014-06-03
公開日2014-10-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献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)
分子名称: GLYCEROL, PHOSPHATE ION, Protease, ...
著者Lin, K.H, Schiffer, C.A.
登録日2014-06-03
公開日2014-10-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
6WF1
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Crystal Structure of Broadly Neutralizing Antibody 3I14 Bound to the Influenza A H10 Hemagglutinin
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, Hemagglutinin HA2 chain, ...
著者Harshbarger, W.D, Lockbaum, G.J, Deming, D.T, Attatippaholkun, N, Schiffer, C.A, Marasco, W.A.
登録日2020-04-03
公開日2020-11-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (4.19 Å)
主引用文献Unique structural solution from a V H 3-30 antibody targeting the hemagglutinin stem of influenza A viruses.
Nat Commun, 12, 2021
6DH5
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BU of 6dh5 by Molmil
Crystal structure of HIV-1 Protease NL4-3 V82I Mutant in complex with UMass6
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, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2018-05-18
公開日2018-12-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.008 Å)
主引用文献Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DGZ
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Crystal structure of HIV-1 Protease NL4-3 WT in complex with UMass6
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, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2018-05-18
公開日2018-12-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.994 Å)
主引用文献Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DH0
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BU of 6dh0 by Molmil
Crystal structure of HIV-1 Protease NL4-3 I84V Mutant in complex with 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, Protease
著者Lockbaum, G.J, Schiffer, C.A.
登録日2018-05-18
公開日2018-12-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.899 Å)
主引用文献Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
6DH8
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BU of 6dh8 by Molmil
Crystal structure of HIV-1 Protease NL4-3 I50V Mutant in complex with UMass6
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, Protease, SULFATE ION
著者Lockbaum, G.J, Schiffer, C.A.
登録日2018-05-18
公開日2018-12-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.951 Å)
主引用文献Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease.
ACS Infect Dis, 5, 2019
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)
分子名称: PHOSPHATE ION, Protease, SULFATE ION, ...
著者Lin, K.H, Schiffer, C.A.
登録日2014-06-03
公開日2014-10-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Structural basis and distal effects of Gag substrate coevolution in drug resistance to HIV-1 protease.
Proc.Natl.Acad.Sci.USA, 111, 2014
6W6Q
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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

224572

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