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3MWS
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Crystal Structure of Group N HIV-1 Protease
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, CHLORIDE ION, HIV-1 Protease
著者Sayer, J.M, Agniswamy, J, Weber, I.T, Louis, J.M.
登録日2010-05-06
公開日2011-03-23
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.09 Å)
主引用文献Autocatalytic maturation, physical/chemical properties, and crystal structure of group N HIV-1 protease: relevance to drug resistance.
Protein Sci., 19, 2010
1BPS
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BU of 1bps by Molmil
MINOR CONFORMER OF A BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA
分子名称: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA (5'-D(*CP*TP*CP*GP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*(BAP)AP*CP*GP*AP*G)-3')
著者Schwartz, J.S, Rice, J.S, Luxon, B.A, Sayer, J.M, Xie, G, Yeh, H.J.C, Liu, X, Jerina, D.M, Gorenstein, D.G.
登録日1998-08-06
公開日1998-08-19
最終更新日2023-12-27
実験手法SOLUTION NMR
主引用文献Solution structure of the minor conformer of a DNA duplex containing a dG mismatch opposite a benzo[a]pyrene diol epoxide/dA adduct: glycosidic rotation from syn to anti at the modified deoxyadenosine.
Biochemistry, 36, 1997
1JDG
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Solution Structure of a Trans-Opened (10S)-dA Adduct of (+)-(7S,8R,9S,10R)-7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a fully Complementary DNA Duplex
分子名称: 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3', 5'-D(*CP*GP*GP*TP*CP*(BPA)AP*CP*GP*AP*GP*G)-3', 7S,8R,9R-TRIHYDROXY-7,8,9,10-TETRAHYDRO BENZO[A]PYRENE
著者Pradhan, P, Tirumala, S, Liu, X, Sayer, J.M, Jerina, D.M, Yeh, H.J.C.
登録日2001-06-13
公開日2001-07-04
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution structure of a trans-opened (10S)-dA adduct of (+)-(7S,8R,9S,10R)-7,8-dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a fully complementary DNA duplex: evidence for a major syn conformation.
Biochemistry, 40, 2001
2ROU
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Stereospecific Conformations of N2-dG 1R-trans-anti-Benzo[c]phenanthrene DNA Adducts: 3'-Intercalation of the 1R Adduct and 5'-Minor Groove Orientation of the 1S Adduct in an Iterated (CG)3 Repeat
分子名称: (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL, DNA (5'-D(*DAP*DTP*DCP*DGP*DCP*DGP*DCP*DGP*DGP*DCP*DAP*DTP*DG)-3'), DNA (5'-D(*DCP*DAP*DTP*DGP*DCP*DCP*DGP*DCP*DGP*DCP*DGP*DAP*DT)-3')
著者Wang, Y, Kroth, H, Yagi, H, Sayer, J.M, Kumar, S, Jerina, D.M, Stone, M.P.
登録日2008-04-20
公開日2009-03-03
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献3'-Intercalation of a N2-dG 1R-trans-anti-benzo[c]phenanthrene DNA adduct in an iterated (CG)3 repeat
Chem.Res.Toxicol., 21, 2008
2LZK
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NMR solution structure of an N2-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene: Intercalation from the minor groove with ruptured Watson-Crick base pairing
分子名称: (11S,12S,13S)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol, DNA (5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3')
著者Tang, Y, Liu, Z, Ding, S, Lin, C.H, Cai, Y, Rodriguez, F.A, Sayer, J.M, Jerina, D.M, Amin, S, Broyde, S, Geacintov, N.E.
登録日2012-10-04
公開日2012-11-21
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Nuclear Magnetic Resonance Solution Structure of an N(2)-Guanine DNA Adduct Derived from the Potent Tumorigen Dibenzo[a,l]pyrene: Intercalation from the Minor Groove with Ruptured Watson-Crick Base Pairing.
Biochemistry, 51, 2012
1S0M
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Crystal structure of a Benzo[a]pyrene Diol Epoxide adduct in a ternary complex with a DNA polymerase
分子名称: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*T)-3', ...
著者Ling, H, Sayer, J.M, Boudsocq, F, Plosky, B.S, Woodgate, R, Yang, W.
登録日2003-12-31
公開日2004-03-30
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal structure of a benzo[a]pyrene diol epoxide adduct in a ternary complex with a DNA polymerase.
Proc.Natl.Acad.Sci.USA, 101, 2004
3UF3
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20
分子名称: GLYCEROL, HIV-1 protease, YTTRIUM ION
著者Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-10-31
公開日2012-03-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
3UCB
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 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Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-10-26
公開日2012-03-28
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.38 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
3UFN
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 in Complex with Saquinavir
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, HIV-1 protease
著者Agniswamy, J, Chen-Hsiang, S, Aniana, A, Sayer, J.M, Louis, J.M, Weber, I.T.
登録日2011-11-01
公開日2012-03-28
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献HIV-1 protease with 20 mutations exhibits extreme resistance to clinical inhibitors through coordinated structural rearrangements.
Biochemistry, 51, 2012
1DXA
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BENZO[A]PYRENE DIOL EPOXIDE ADDUCT OF DA IN DUPLEX DNA
分子名称: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, DNA (5'-D(*CP*TP*CP*GP*GP*GP*AP*CP*C)-3'), DNA (5'-D(*GP*GP*TP*CP*AP*CP*GP*AP*G)-3')
著者Yeh, H.J.C, Sayer, J.M, Liu, X, Altieri, A.S, Byrd, R.A, Lakshman, M.K, Yagi, H, Schurter, E.J, Gorenstein, D.G, Jerina, D.M.
登録日1995-09-01
公開日1995-12-07
最終更新日2024-03-13
実験手法SOLUTION NMR
主引用文献NMR solution structure of a nonanucleotide duplex with a dG mismatch opposite a 10S adduct derived from trans addition of a deoxyadenosine N6-amino group to (+)-(7R,8S,9S,10R)-7,8-dihydroxy-9,10-epoxy-7,8,9,10- tetrahydrobenzo[a]pyrene: an unusual syn glycosidic torsion angle at the modified dA
Biochemistry, 34, 1995
1FYY
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HPRT GENE MUTATION HOTSPOT WITH A BPDE2(10R) ADDUCT
分子名称: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 5'-D(*TP*GP*CP*CP*CP*TP*TP*GP*AP*CP*TP*A)-3', HPRT DNA WITH BENZO[A]PYRENE-ADDUCTED DA7
著者Volk, D.E, Rice, J.S, Luxon, B.A, Yeh, H.J.C, Liang, C, Xie, G, Sayer, J.M, Jerina, D.M, Gorenstein, D.G.
登録日2000-10-03
公開日2000-12-06
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献NMR evidence for syn-anti interconversion of a trans opened (10R)-dA adduct of benzo[a]pyrene (7S,8R)-diol (9R,10S)-epoxide in a DNA duplex.
Biochemistry, 39, 2000
2IBK
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Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap
分子名称: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*AP*T)-3', ...
著者Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M.
登録日2006-09-11
公開日2007-09-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment.
Proc.Natl.Acad.Sci.Usa, 104, 2007
2IA6
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Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap
分子名称: 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*A)-3', ...
著者Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M.
登録日2006-09-07
公開日2007-09-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment.
Proc.Natl.Acad.Sci.Usa, 104, 2007
1N5Y
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HIV-1 Reverse Transcriptase Crosslinked to Post-Translocation AZTMP-Terminated DNA (Complex P)
分子名称: 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(ATM))-3', 5'-D(*AP*TP*GP*C*TP*AP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ...
著者Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, P, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E.
登録日2002-11-07
公開日2003-01-28
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structure of HIV-1 Reverse Transcriptase with Pre-Translocation and Post-Translocation AZTMP-Terminated DNA
Embo J., 21, 2002
1N6Q
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HIV-1 Reverse Transcriptase Crosslinked to pre-translocation AZTMP-terminated DNA (complex N)
分子名称: 5'-D(*A*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*AP*(ATM))-3', 5'-D(*AP*T*GP*CP*AP*TP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*GP*TP*G)-3', MAGNESIUM ION, ...
著者Sarafianos, S.G, Clark Jr, A.D, Das, K, Tuske, S, Birktoft, J.J, Ilankumaran, I, Ramesha, A.R, Sayer, J.M, Jerina, D.M, Boyer, P.L, Hughes, S.H, Arnold, E.
登録日2002-11-11
公開日2003-01-14
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structures of HIV-1 Reverse Transcriptase with Pre- and Post-translocation AZTMP-terminated DNA
Embo J., 21, 2002
1N8C
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Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex
分子名称: (9S,10R)-9-HYDROXY-7,8,9,10-TETRAHYDROBENZO[A]PYRENE, 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3', 5'-D(*CP*GP*GP*TP*CP*AP*CP*GP*AP*GP*G)-3'
著者Volk, D.E, Thiviyanathan, V, Rice, J.S, Luxon, B.A, Shah, J.H, Yagi, H, Sayer, J.M, Yeh, H.J.C, Jerina, D.M, Gorenstein, D.G.
登録日2002-11-20
公開日2003-02-14
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献Solution Structure of a Cis-Opened (10R)-N6-Deoxyadenosine Adduct of (9S,10R)-(9,10)-Epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a DNA Duplex
Biochemistry, 42, 2003
3BVB
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Cystal structure of HIV-1 Active Site Mutant D25N and 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, CHLORIDE ION, GLYCEROL, ...
著者Liu, F, Weber, I.T.
登録日2008-01-05
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
3BVA
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Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor
分子名称: GLYCEROL, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, Protease (Retropepsin)
著者Liu, F, Weber, I.T.
登録日2008-01-05
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
3TL9
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crystal structure of HIV protease model precursor/Saquinavir complex
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Sayer, J, Weber, I, Louis, J.
登録日2011-08-29
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease.
Biochemistry, 51, 2012
3TKW
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Crystal structure of HIV protease model precursor/Darunavir complex
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, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Sayer, J, Weber, I, Louis, J.
登録日2011-08-29
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease.
Biochemistry, 51, 2012
3TKG
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crystal structure of HIV model protease precursor/saquinavir complex
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Sayer, J, Weber, I, Louis, J.
登録日2011-08-26
公開日2012-04-25
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease.
Biochemistry, 51, 2012
4J54
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-0519A
分子名称: (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, ACETATE ION, IODIDE ION, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2013-02-07
公開日2013-05-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
J.Med.Chem., 56, 2013
4J55
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Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the potent antiviral inhibitor GRL-02031
分子名称: (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, Protease
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2013-02-07
公開日2013-05-15
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.31 Å)
主引用文献Extreme Multidrug Resistant HIV-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-tetrahydrofuran.
J.Med.Chem., 56, 2013
3PWM
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HIV-1 Protease Mutant L76V 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, ACETATE ION, CHLORIDE ION, ...
著者Zhang, Y, Weber, I.T.
登録日2010-12-08
公開日2011-04-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献The L76V Drug Resistance Mutation Decreases the Dimer Stability and Rate of Autoprocessing of HIV-1 Protease by Reducing Internal Hydrophobic Contacts.
Biochemistry, 50, 2011
3PWR
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HIV-1 Protease Mutant L76V complexed with Saquinavir
分子名称: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, GLYCEROL, ...
著者Zhang, Y, Weber, I.T.
登録日2010-12-08
公開日2011-04-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献The L76V Drug Resistance Mutation Decreases the Dimer Stability and Rate of Autoprocessing of HIV-1 Protease by Reducing Internal Hydrophobic Contacts.
Biochemistry, 50, 2011

 

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