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PDB: 225 件
3T11
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Dimeric inhibitor of HIV-1 protease.
分子名称: (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Brynda, J, Rezacova, P, Saskova, G.K, Kozisek, M, Konvalinka, J.
登録日2011-07-21
公開日2012-08-22
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Dimeric inhibitor of HIV-1 protease.
To be Published
1UPJ
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HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN
分子名称: 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE, HIV-1 PROTEASE
著者Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N.
登録日1996-03-04
公開日1996-10-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
3TTP
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Structure of multiresistant HIV-1 protease 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, BETA-MERCAPTOETHANOL, CHLORIDE ION, ...
著者Saskova, K.G, Brynda, J, Kozisek, M, Konvalinka, J, Rezacova, P.
登録日2011-09-15
公開日2012-09-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases.
Febs J., 281, 2014
7DZM
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Crystal Structure of the cross-restricted T18A TCR and HLAB8101 bound to HIV-1 Gag TL9 peptide
分子名称: Beta-2-microglobulin, Gag-Pol polyprotein, MHC class I antigen, ...
著者Liu, Y, Yin, L.
登録日2021-01-25
公開日2022-01-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Cross-reactive TCR with alloreactivity for immunodominant HIV-1 epitope Gag TL9 with enhanced control of viral infection
Biorxiv, 2021
1ZLF
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Crystal structure of a complex of mutant HIV-1 protease (A71V, V82T, I84V) with a hydroxyethylamine peptidomimetic inhibitor
分子名称: N-{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-glutaminyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
著者Skalova, T, Dohnalek, J, Duskova, J, Petrokova, H, Hasek, J.
登録日2005-05-06
公開日2006-04-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献HIV-1 protease mutations and inhibitor modifications monitored on a series of complexes. Structural basis for the effect of the A71V mutation on the active site
J.Med.Chem., 49, 2006
2HB2
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Structure of HIV protease 6X mutant in apo form
分子名称: Protease
著者Heaslet, H, Tam, K, Elder, J.H, Stout, C.D.
登録日2006-06-13
公開日2007-06-26
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Conformational flexibility in the flap domains of ligand-free HIV protease.
Acta Crystallogr.,Sect.D, 63, 2007
2QNQ
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HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor
分子名称: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide)
著者Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G.
登録日2007-07-19
公開日2008-04-15
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
6VLM
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Core Catalytic Domain of HIV Integrase in complex with virtual screening hit
分子名称: Integrase, [3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
著者Klein, D.J, Sanders, J.M.
登録日2020-01-24
公開日2020-05-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
1M0B
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HIV-1 protease in complex with an ethyleneamine inhibitor
分子名称: GLYCEROL, N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
著者Petrokova, H, Hasek, J, Dohnalek, J.
登録日2002-06-12
公開日2004-01-13
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Role of hydroxyl group and R/S configuration of isostere in binding properties of HIV-1 protease inhibitors
Eur.J.Biochem., 271, 2004
1HPO
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HIV-1 PROTEASE TRIPLE MUTANT/U103265 COMPLEX
分子名称: 4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE, HIV-1 PROTEASE
著者Watenpaugh, K.D, Janakiraman, M.N.
登録日1996-12-10
公開日1997-04-21
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones.
J.Med.Chem., 40, 1997
1A8G
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HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910
分子名称: HIV-1 PROTEASE, benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate
著者Kallen, J, Billich, A, Scholz, D, Auer, M, Kungl, A.
登録日1998-03-24
公開日1998-07-15
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
J.Mol.Biol., 286, 1999
1AAQ
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HYDROXYETHYLENE ISOSTERE INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS-1 PROTEASE: STRUCTURE-ACTIVITY ANALYSIS USING ENZYME KINETICS, X-RAY CRYSTALLOGRAPHY, AND INFECTED T-CELL ASSAYS
分子名称: HIV-1 PROTEASE, methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
著者Lewis, M.
登録日1992-04-13
公開日1994-06-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Hydroxyethylene isostere inhibitors of human immunodeficiency virus-1 protease: structure-activity analysis using enzyme kinetics, X-ray crystallography, and infected T-cell assays.
Biochemistry, 31, 1992
2HNY
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BU of 2hny by Molmil
Crystal Structure of E138K Mutant HIV-1 Reverse Transcriptase in Complex with Nevirapine
分子名称: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MAGNESIUM ION, PHOSPHATE ION, ...
著者Ren, J, Nichols, C.E, Stamp, A, Chamberlain, P.P, Stammers, D.K.
登録日2006-07-13
公開日2006-09-05
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural insights into mechanisms of non-nucleoside drug resistance for HIV-1 reverse transcriptases mutated at codons 101 or 138.
Febs J., 273, 2006
2HND
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Crystal Structure of K101E Mutant HIV-1 Reverse Transcriptase in Complex with Nevirapine
分子名称: 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, MAGNESIUM ION, PHOSPHATE ION, ...
著者Ren, J, Nichols, C.E, Stamp, A, Chamberlain, P.P, Stammers, D.K.
登録日2006-07-12
公開日2006-09-05
最終更新日2021-10-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural insights into mechanisms of non-nucleoside drug resistance for HIV-1 reverse transcriptases mutated at codons 101 or 138.
Febs J., 273, 2006
2AZ9
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HIV-1 Protease NL4-3 1X mutant
分子名称: PROTEASE RETROPEPSIN, benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate
著者Heaslet, H, Kutilek, V, Morris, G.M, Lin, Y.-C, Elder, J.H, Torbett, B.E, Stout, C.D.
登録日2005-09-09
公開日2006-02-28
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Insights into the Mechanisms of Drug Resistance in HIV-1 Protease NL4-3
J.Mol.Biol., 356, 2006
1D4S
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HIV-1 PROTEASE V82F/I84V DOUBLE MUTANT/TIPRANAVIR COMPLEX
分子名称: N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE, PROTEIN (HIV-1 PROTEASE)
著者Watenpaugh, K.D, Janakiraman, M.N.
登録日1999-10-05
公開日1999-10-12
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-based design of HIV protease inhibitors: sulfonamide-containing 5,6-dihydro-4-hydroxy-2-pyrones as non-peptidic inhibitors.
J.Med.Chem., 39, 1996
1SH9
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Comparing the Accumulation of Active Site and Non-active Site Mutations in the HIV-1 Protease
分子名称: POL polyprotein, RITONAVIR
著者Clemente, J.C, Moose, R.E, Hemrajani, R, Govindasamy, L, Reutzel, R, McKenna, R, Abanje-McKenna, M, Goodenow, M.M, Dunn, B.M.
登録日2004-02-25
公開日2004-10-05
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Comparing the Accumulation of Active- and Nonactive-Site Mutations in the HIV-1 Protease.
Biochemistry, 43, 2004
2Q64
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HIV-1 PR mutant in complex with nelfinavir
分子名称: 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, PROTEASE RETROPEPSIN
著者Rezacova, P, Kozisek, M, Saskova, K, Brynda, J, Konvalinka, J.
登録日2007-06-04
公開日2008-02-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Molecular analysis of the HIV-1 resistance development: enzymatic activities, crystal structures, and thermodynamics of nelfinavir-resistant HIV protease mutants
J.Mol.Biol., 374, 2007
7DZN
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Crystal Structure of the cross-restricted T18A TCR and HLAB4201 bound to HIV-1 Gag TL9 peptide
分子名称: Beta-2-microglobulin, Gag-Pol polyprotein, MHC class I antigen, ...
著者Liu, Y, Yin, L.
登録日2021-01-25
公開日2022-01-26
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Cross-reactive TCR with alloreactivity for immunodominant HIV-1 epitope Gag TL9 with enhanced control of viral infection
Biorxiv, 2021
6BSH
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Structure of HIV-1 RT complexed with RNA/DNA hybrid in the RNA hydrolysis mode
分子名称: (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, CALCIUM ION, DNA (5'-D(*GP*TP*AP*TP*GP*CP*CP*AP*CP*TP*AP*GP*TP*TP*AP*TP*TP*GP*TP*GP*GP*CP*C)-3'), ...
著者Tian, L, Kim, M, Yang, W.
登録日2017-12-03
公開日2018-01-03
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.649 Å)
主引用文献Structure of HIV-1 reverse transcriptase cleaving RNA in an RNA/DNA hybrid.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
1HHP
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THE THREE-DIMENSIONAL STRUCTURE OF THE ASPARTYL PROTEASE FROM THE HIV-1 ISOLATE BRU
分子名称: UNLIGANDED HIV-1 PROTEASE
著者Spinelli, S, Alzari, P.M.
登録日1992-05-27
公開日1992-10-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The three-dimensional structure of the aspartyl protease from the HIV-1 isolate BRU.
Biochimie, 73, 1991
1HNI
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STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN A COMPLEX WITH THE NONNUCLEOSIDE INHIBITOR ALPHA-APA R 95845 AT 2.8 ANGSTROMS RESOLUTION
分子名称: (2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE, HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66)
著者Ding, J, Das, K, Arnold, E.
登録日1995-02-28
公開日1995-06-03
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of HIV-1 reverse transcriptase in a complex with the non-nucleoside inhibitor alpha-APA R 95845 at 2.8 A resolution.
Structure, 3, 1995
2QHC
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The Influence of I47A Mutation on Reduced Susceptibility to the Protease Inhibitor Lopinavir
分子名称: BETA-MERCAPTOETHANOL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, PROTEASE RETROPEPSIN
著者Brynda, J, Saskova, K.G, Kozisek, M, Lepsik, M, Machala, L, Konvalinka, J.
登録日2007-07-02
公開日2008-07-22
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.802 Å)
主引用文献Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir.
Protein Sci., 17, 2008
2UPJ
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HIV-1 PROTEASE COMPLEX WITH U100313 ([3-[[3-[CYCLOPROPYL [4-HYDROXY-2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-PYRAN-3-YL] METHYL]PHENYL]AMINO]-3-OXO-PROPYL]CARBAMIC ACID TERT-BUTYL ESTER)
分子名称: HIV-1 PROTEASE, [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
著者Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N.
登録日1996-03-04
公開日1996-10-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
1FQX
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CRYSTAL STRUCTURE OF THE COMPLEX OF HIV-1 PROTEASE WITH A PEPTIDOMIMETIC INHIBITOR
分子名称: N-{(2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl-L-phenylalaninamide, PROTEASE RETROPEPSIN
著者Dohnalek, J, Hasek, J, Duskova, J, Petrokova, H, Hradilek, M, Soucek, M, Konvalinka, J, Brynda, J, Sedlacek, J, Fabry, M.
登録日2000-09-07
公開日2001-03-14
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献A distinct binding mode of a hydroxyethylamine isostere inhibitor of HIV-1 protease.
Acta Crystallogr.,Sect.D, 57, 2001

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