PDB: 961 件ウェブページステータス検索Chemie searchBIRD

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3EL4	Crystal structure of inhibitor saquinavir (SQV) complexed with the multidrug HIV-1 protease variant L63P/V82T/I84V 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, ACETATE ION, Protease 著者 Prabu-Jeyabalan, M, King, N, Schiffer, C. 登録日 2008-09-19 公開日 2009-09-01 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
3GGX	HIV Protease, pseudo-symmetric inhibitors 分子名称: V-1 protease, methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate 著者 Stoll, V.S. 登録日 2009-03-02 公開日 2009-05-26 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects. J.Med.Chem., 52, 2009
3GI4	Crystal structure of protease inhibitor, KB60 in complex with wild type HIV-1 protease 分子名称: 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, ... 著者 Nalam, M.N.L, Schiffer, C.A. 登録日 2009-03-05 公開日 2010-03-09 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance. J.Virol., 84, 2010
3HAW	Crystal structure of [L-Ala51/51']HIV-1 protease with reduced isostere MVT-101 inhibitor 分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, SULFATE ION, [L-Ala51/51']HIV-1 protease 著者 Torbeev, V.Y, Kent, S.B.H. 登録日 2009-05-02 公開日 2011-04-27 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3HAU	Crystal structure of chemically synthesized HIV-1 protease with reduced isostere MVT-101 inhibitor 分子名称: HIV-1 protease, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, SULFATE ION 著者 Torbeev, V.Y, Kent, S.B.H. 登録日 2009-05-02 公開日 2011-04-27 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3H5B	Crystal structure of wild type HIV-1 protease with novel P1'-ligand 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, CHLORIDE ION, GLYCEROL, ... 著者 Tie, Y, Wang, Y.F, Weber, I.T. 登録日 2009-04-21 公開日 2009-06-16 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (1.29 Å) 主引用文献 Design of HIV-1 protease inhibitors with pyrrolidinones and oxazolidinones as novel P1'-ligands to enhance backbone-binding interactions with protease: synthesis, biological evaluation, and protein-ligand X-ray studies. J.Med.Chem., 52, 2009
3HBO	Crystal structure of chemically synthesized [D-Ala51/51']HIV-1 protease 分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [D-Ala51/51']HIV-1 protease 著者 Torbeev, V.Y, Kent, S.B.H. 登録日 2009-05-04 公開日 2010-05-26 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (1.71 Å) 主引用文献 Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3HDK	Crystal structure of chemically synthesized [Aib51/51']HIV-1 protease 分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [Aib51/51']HIV-1 protease 著者 Torbeev, V.Y, Kent, S.B.H. 登録日 2009-05-07 公開日 2010-04-28 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
3EKV	Crystal structure of the wild type HIV-1 protease with the inhibitor, Amprenavir 分子名称: ACETATE ION, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER 著者 Schiffer, C.A, Nalam, M.N.L. 登録日 2008-09-19 公開日 2009-09-01 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
3EL5	Crystal structure of nelfinavir (NFV) complexed with a multidrug variant (ACT) (V82T/I84V) of HIV-1 protease 分子名称: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, ACETATE ION, Protease 著者 King, N, Prabu-Jeyabalan, M, Schiffer, C. 登録日 2008-09-20 公開日 2009-09-01 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Extreme Entropy-Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease. Acs Chem.Biol., 7, 2012
3EM4	Crystal structure of atazanavir (ATV) in complex with I50L/A71V drug-resistant HIV-1 protease 分子名称: (3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER, PHOSPHATE ION, ... 著者 Prabu-Jeyabalan, M, King, N, Royer, C, Schiffer, C. 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
3HZC	Crystal structure of a chemically synthesized 203 amino acid 'covalent dimer' [Gly51;Aib51']HIV-1 protease molecule complexed with MVT-101 reduced isostere inhibitor 分子名称: N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, [Gly51;Aib51'] 'covalent dimer' HIV-1 protease 著者 Torbeev, V.Y, Kent, S.B.H. 登録日 2009-06-23 公開日 2011-04-27 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Hydrogen bonds at the protein-inhibitor interface in the HIV-1 protease / inhibitors complexes probed by total chemical synthesis and X-ray crystallography To be Published
3HLO	Crystal structure of chemically synthesized 'covalent dimer' [Gly51/D-Ala51']HIV-1 protease 分子名称: 'covalent dimer' [Gly51/D-Ala51'] HIV-1 protease, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide 著者 Torbeev, V.Y, Kent, S.B.H. 登録日 2009-05-27 公開日 2011-07-27 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Protein conformational dynamics in the mechanism of HIV-1 protease catalysis. Proc.Natl.Acad.Sci.USA, 108, 2011
4EP2	Crystal Structure of inactive single chain wild-type HIV-1 Protease in Complex with the substrate RT-RH 分子名称: GLYCEROL, PHOSPHATE ION, protease, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-04-16 公開日 2012-06-06 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4EPJ	Crystal Structure of inactive single chain wild-type HIV-1 Protease in Complex with the substrate p2-NC 分子名称: 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-04-17 公開日 2012-06-06 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.69 Å) 主引用文献 Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4EQJ	Crystal Structure of inactive single chain variant of HIV-1 Protease in Complex with the substrate RT-RH 分子名称: 1,2-ETHANEDIOL, GLYCEROL, protease, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-04-19 公開日 2012-06-06 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4DQB	Crystal Structure of wild-type HIV-1 Protease in Complex with 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, 1,2-ETHANEDIOL, Aspartyl protease, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-02-15 公開日 2012-03-07 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4EJL	Apo HIV Protease (PR) dimer in closed form with fragment 1F1-N in the outside/top of flap 分子名称: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, GLYCEROL, ... 著者 Tiefenbrunn, T, Stout, C.D. 登録日 2012-04-06 公開日 2013-05-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.445 Å) 主引用文献 Small molecule regulation of protein conformation by binding in the Flap of HIV protease. Acs Chem.Biol., 8, 2013
4DQC	Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with 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, Aspartyl protease, GLYCEROL, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-02-15 公開日 2012-03-07 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4DQF	Crystal Structure of (G16A/L38A) HIV-1 Protease in Complex with 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, 1,2-ETHANEDIOL, Aspartyl protease, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-02-15 公開日 2012-03-07 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4EJ8	Apo HIV Protease (PR) dimer in closed form with fragment 1F1 in the outside/top of flap 分子名称: 1,2-ETHANEDIOL, 1H-indole-6-carboxylic acid, DIMETHYL SULFOXIDE, ... 著者 Tiefenbrunn, T, Stout, C.D. 登録日 2012-04-06 公開日 2013-05-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.347 Å) 主引用文献 Small molecule regulation of protein conformation by binding in the Flap of HIV protease. Acs Chem.Biol., 8, 2013
4EQ0	Crystal Structure of inactive single chain variant of HIV-1 Protease in Complex with the substrate p2-NC 分子名称: 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-04-17 公開日 2012-06-06 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structural, kinetic, and thermodynamic studies of specificity designed HIV-1 protease. Protein Sci., 21, 2012
4DQH	Crystal Structure of (R14C/E65C) HIV-1 Protease in complex with 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, GLYCEROL, Wild-type HIV-1 protease dimer 著者 Schiffer, C.A, Mittal, S. 登録日 2012-02-15 公開日 2012-03-07 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4CPQ	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	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

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