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1W5V
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HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor
分子名称: HIV-1 PROTEASE, N,N-[2,5-O-DI-3-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL]
著者Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T.
登録日2004-08-10
公開日2004-12-01
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
2XYE
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HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
分子名称: METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-PHENYLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE
著者Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M.
登録日2010-11-17
公開日2011-12-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents
Med.Chem.Commun., 2, 2011
1W5Y
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HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor
分子名称: (2R,3R,4R,5R)-2,5-BIS[(2,5-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXANEDIAMIDE, POL POLYPROTEIN
著者Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T.
登録日2004-08-10
公開日2004-10-07
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
2X2Y
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Cellulomonas fimi endo-beta-1,4-mannanase double mutant
分子名称: FORMIC ACID, MAGNESIUM ION, MAN26A
著者Hekmat, O, Lo Leggio, L, Rosengren, A, Kamarauskaite, J, Kolenova, K, Staalbrand, H.
登録日2010-01-18
公開日2010-06-23
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Rational Engineering of Mannosyl Binding in the Distal Glycone Subsites of Cellulomonas Fimi Endo-Beta-1,4-Mannanase: Mannosyl Binding Promoted at Subsite -2 and Demoted at Subsite -3 .
Biochemistry, 49, 2010
3BI9
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Tim-4
分子名称: ACETATE ION, T-cell immunoglobulin and mucin domain-containing protein 4
著者Santiago, C, Ballesteros, A, Kaplan, G.G, Freeman, G.J, Casasnovas, J.M.
登録日2007-11-30
公開日2008-01-01
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Structures of T Cell Immunoglobulin Mucin Protein 4 Show a Metal-Ion-Dependent Ligand Binding Site where Phosphatidylserine Binds.
Immunity, 27, 2007
3BIB
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Tim-4 in complex with phosphatidylserine
分子名称: 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, SODIUM ION, T-cell immunoglobulin and mucin domain-containing protein 4
著者Santiago, C, Ballesteros, A, Kaplan, G.G, Freeman, G.J, Casasnovas, J.M.
登録日2007-11-30
公開日2008-01-01
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structures of T Cell Immunoglobulin Mucin Protein 4 Show a Metal-Ion-Dependent Ligand Binding Site where Phosphatidylserine Binds.
Immunity, 27, 2007
2XYF
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HIV-1 Inhibitors with a Tertiary-Alcohol-containing Transition-State Mimic and various P2 and P1 prime Substituents
分子名称: METHYL N-[(2S)-1-[2-[(4R)-5-[[(2S)-3,3-DIMETHYL-1-METHYLAMINO-1-OXO-BUTAN-2-YL]AMINO]-4-HYDROXY-5-OXO-4-(PHENYLMETHYL)PENTYL]-2-[(4-THIOPHEN-3-YLPHENYL)METHYL]HYDRAZINYL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, PROTEASE
著者Ohrngren, P, Wu, X, Persson, M, Ekegren, J.K, Wallberg, H, Rosenquist, A, Samuelsson, B, Unge, T, Larhed, M.
登録日2010-11-17
公開日2011-12-07
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献HIV-1 Protease Inhibitors with a Tertiary Alcohol Containing Transition-State Mimic and Various P2 and P1' Substituents
Med.Chem.Commun., 2, 2011
1W5W
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HIV-1 protease in complex with fluoro substituted diol-based C2- symmetric inhibitor
分子名称: (2R,3R,4R,5R)-2,5-BIS[(2,4-DIFLUOROBENZYL)OXY]-3,4-DIHYDROXY-N,N'-BIS[(1R,2S)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]HEXAN EDIAMIDE, POL POLYPROTEIN
著者Lindberg, J, Pyring, D, Loewgren, S, Rosenquist, A, Zuccarello, G, Kvarnstroem, I, Zhang, H, Vrang, L, Claesson, B, Hallberg, A, Samuelsson, B, Unge, T.
登録日2004-08-10
公開日2004-12-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Symmetric Fluoro-Substituted Diol-Based HIV Protease Inhibitors. Ortho-Fluorinated and Meta-Fluorinated P1/P1'-Benzyloxy Side Groups Significantly Improve the Antiviral Activity and Preserve Binding Efficacy
Eur.J.Biochem., 271, 2004
4H49
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Crystal structure of the catalytic domain of MMP-12 in complex with a twin inhibitor.
分子名称: CALCIUM ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Antoni, C, Stura, E.A, Vera, L, Nuti, E, Carafa, L, Cassar-Lajeunesse, E, Dive, V, Rossello, A.
登録日2012-09-17
公開日2013-04-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Crystallization of bi-functional ligand protein complexes.
J.Struct.Biol., 182, 2013
4CPQ
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Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
分子名称: CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{(4R)-4-hydroxy-5-{[(2S)-3-methyl-1-oxo-1-(prop-2-en-1-ylamino)butan-2-yl]amino}-5-oxo-4-[4-(prop-2-en-1-yl)benzyl]pentyl}-2-[4-(pyridin-4-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
著者DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
登録日2014-02-08
公開日2014-12-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
4CPT
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Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
分子名称: CHLORIDE ION, PROTEASE, methyl [(2S)-1-(2-{3-[(3R,6S,10Z)-3-hydroxy-4,7-dioxo-6-(propan-2-yl)-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}-2-[4-(pyridin-3-yl)benzyl]hydrazinyl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
著者DeRosa, M, Unge, J, Motwani, H.V, Rosenquist, A, Vrang, L, Wallberg, H, Larhed, M.
登録日2014-02-08
公開日2014-12-17
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Synthesis of P1'-Functionalized Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol.
J.Med.Chem., 57, 2014
4H1Q
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Crystal structure of mutant MMP-9 catalytic domain in complex with a twin inhibitor.
分子名称: CALCIUM ION, Matrix metalloproteinase-9, N-(4-{[(3R)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)-N'-(4-{[(3S)-3-[(biphenyl-4-ylsulfonyl)(propan-2-yloxy)amino]-4-(hydroxyamino)-4-oxobutyl]amino}-4-oxobutyl)benzene-1,3-dicarboxamide, ...
著者Stura, E.A, Vera, L, Cassar-Lajeunesse, E, Nuti, E, Catalani, M.P, Dive, V, Rossello, A.
登録日2012-09-11
公開日2013-04-24
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Crystallization of bi-functional ligand protein complexes.
J.Struct.Biol., 182, 2013
4H2E
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Crystal structure of an MMP twin inhibitor complexing two MMP-9 catalytic domains
分子名称: ACETATE ION, BICINE, CALCIUM ION, ...
著者Stura, E.A, Vera, L, Cassar-Lajeunesse, E, Nuti, E, Catalani, M.P, Dive, V, Rossello, A.
登録日2012-09-12
公開日2013-04-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.902 Å)
主引用文献Crystallization of bi-functional ligand protein complexes.
J.Struct.Biol., 182, 2013
3ZM8
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Crystal structure of Podospora anserina GH26-CBM35 beta-(1,4)- mannanase
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GH26 ENDO-BETA-1,4-MANNANASE, ...
著者Couturier, M, Roussel, A, Rosengren, A, Leone, P, Stalbrand, H, Berrin, J.G.
登録日2013-02-06
公開日2013-04-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Structural and Biochemical Analyses of Glycoside Hydrolase Families 5 and 26 Beta-(1,4)-Mannanases from Podospora Anserina Reveal Differences Upon Manno-Oligosaccharides Catalysis.
J.Biol.Chem., 288, 2013
3ZPS
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
分子名称: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[(4R)-5-[[(2S)-3,3-dimethyl-1-oxidanylidene-1-(prop-2-enylamino)butan-2-yl]amino]-4-oxidanyl-5-oxidanylidene-4-(phenylmethyl)pentyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
著者Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
登録日2013-03-01
公開日2013-11-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors.
J.Med.Chem., 56, 2013
3ZPU
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
分子名称: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
著者Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
登録日2013-03-01
公開日2013-11-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
3ZPT
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Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
分子名称: CHLORIDE ION, PROTEASE, methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-11-oxidanyl-7,10-bis(oxidanylidene)-8-propan-2-yl-6,9-diazabicyclo[11.2.2]heptadeca-1(16),3,13(17),14-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
著者Joshi, A, Veron, J.B, Unge, J, Rosenquist, A, Wallberg, H, Samuelsson, B, Hallberg, A, Larhed, M.
登録日2013-03-01
公開日2013-11-06
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
J.Med.Chem., 56, 2013
4H30
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Crystal structure of the catalytic domain of MMP-12 in complex with a twin inhibitor.
分子名称: CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Antoni, C, Stura, E.A, Vera, L, Nuti, E, Carafa, L, Cassar-Lajeunesse, E, Dive, V, Rossello, A.
登録日2012-09-13
公開日2013-04-24
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Crystallization of bi-functional ligand protein complexes.
J.Struct.Biol., 182, 2013
2FHI
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SUBSTRATE ANALOG (IB2) COMPLEX WITH THE HIS 96 ASN SUBSTITUTION OF THE FRAGILE HISTIDINE TRIAD PROTEIN, FHIT
分子名称: FRAGILE HISTIDINE TRIAD PROTEIN, P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE
著者Pace, H.C, Garrison, P.N, Robinson, A.K, Barnes, L.D, Draganescu, A, Rosler, A, Blackburn, G.M, Siprashvili, Z, Croce, C.M, Heubner, K, Brenner, C.
登録日1998-04-01
公開日1998-06-17
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Genetic, biochemical, and crystallographic characterization of Fhit-substrate complexes as the active signaling form of Fhit.
Proc.Natl.Acad.Sci.USA, 95, 1998
4A6C
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Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
分子名称: METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN
著者Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M.
登録日2011-11-01
公開日2012-05-09
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
1W6I
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plasmepsin II-pepstatin A complex
分子名称: PEPSTATIN, PLASMEPSIN 2 PRECURSOR
著者Lindberg, J, Johansson, P.-O, Rosenquist, A, Kvarnstroem, I, Vrang, L, Samuelsson, B, Unge, T.
登録日2004-08-18
公開日2006-07-05
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural Study of a Novel Inhibitor with Bulky P1 Side Chain in Complex with Plasmepsin II -Implications for Drug Design
To be Published
4A4Q
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Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
分子名称: PROTEASE, methyl [(2S)-1-{2-(2-{(3R,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}ethyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
著者Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B, Unge, J, Larhed, M.
登録日2011-10-19
公開日2012-11-07
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012
9FN1
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360 A Loki CHMP4-7 rods
分子名称: Vps20/32/60-like protein (ESCRT-III)
著者Melnikov, N, Junglas, B, Halbi, G, Nachmias, D, Upcher, A, Zalk, R, Sachse, C, Bernheim-Groswasser, A, Elia, N.
登録日2024-06-07
公開日2025-04-16
最終更新日2025-07-09
実験手法ELECTRON MICROSCOPY (3.55 Å)
主引用文献The Asgard archaeal ESCRT-III system remodels eukaryotic membranes, shedding light on the emergence of eukaryogenesis
To Be Published
3IFX
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Crystal structure of the Spin-labeled KcsA mutant V48R1
分子名称: POTASSIUM ION, S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate, TETRABUTYLAMMONIUM ION, ...
著者Cieslak, J.A, Focia, P.J, Gross, A.
登録日2009-07-26
公開日2010-02-09
最終更新日2024-11-20
実験手法EPR (3.56 Å), X-RAY DIFFRACTION
主引用文献Electron Spin-Echo Envelope Modulation (ESEEM) Reveals Water and Phosphate Interactions with the KcsA Potassium Channel
Biochemistry, 49, 2010
4A6B
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Stereoselective Synthesis, X-ray Analysis, and Biological Evaluation of a New Class of Lactam Based HIV-1 Protease Inhibitors
分子名称: METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE, POL PROTEIN
著者Wu, X, Ohrngren, P, Joshi, A.A, Trejos, A, Persson, M, Unge, J, Arvela, R.K, Wallberg, H, Vrang, L, Rosenquist, A, Samuelsson, B.B, Unge, J, Larhed, M.
登録日2011-11-01
公開日2012-05-09
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Synthesis, X-Ray Analysis, and Biological Evaluation of a New Class of Stereopure Lactam-Based HIV-1 Protease Inhibitors.
J.Med.Chem., 55, 2012

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